data_THG
#
_chem_comp.id THG
_chem_comp.name (6S)-5,6,7,8-TETRAHYDROFOLATE
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 H23 N7 O6"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2002-02-26
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 445.429
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code THG
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1KZI
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
THG N3 N3 N 0 1 Y N N N N N 102.170 2.683 3.643 1.763 1.442 5.858 N3 THG 1
THG C2 C2 C 0 1 Y N N N N N 102.659 1.881 2.596 2.510 0.304 5.844 C2 THG 2
THG N1 N1 N 0 1 Y N N N N N 103.145 2.399 1.470 1.980 -0.865 5.558 N1 THG 3
THG C8A C8A C 0 1 Y N N N N N 103.160 3.739 1.342 0.680 -0.979 5.263 C8A THG 4
THG C4A C4A C 0 1 Y N N N N N 102.722 4.583 2.356 -0.124 0.151 5.261 C4A THG 5
THG C4 C4 C 0 1 Y N N N N N 102.140 4.076 3.535 0.446 1.392 5.566 C4 THG 6
THG N8 N8 N 0 1 N N N N N N 103.638 4.262 0.135 0.133 -2.215 4.956 N8 THG 7
THG C7 C7 C 0 1 N N N N N N 103.595 5.726 -0.104 -1.325 -2.384 5.010 C7 THG 8
THG C6 C6 C 0 1 N N S N N N 103.725 6.536 1.200 -1.977 -1.186 4.303 C6 THG 9
THG N5 N5 N 0 1 N N N N N N 102.832 5.993 2.236 -1.498 0.043 4.955 N5 THG 10
THG C9 C9 C 0 1 N N N N N N 105.110 6.430 1.794 -1.577 -1.177 2.826 C9 THG 11
THG N10 N10 N 0 1 N N N N N N 104.997 6.984 3.167 -2.174 -0.014 2.165 N10 THG 12
THG "C4'" "C4'" C 0 1 Y N N N N N 105.503 6.226 4.256 -1.950 0.207 0.811 "C4'" THG 13
THG "C3'" "C3'" C 0 1 Y N N N N N 105.439 6.775 5.561 -2.518 1.313 0.185 "C3'" THG 14
THG "C2'" "C2'" C 0 1 Y N N N N N 106.072 6.111 6.619 -2.298 1.535 -1.154 "C2'" THG 15
THG "C1'" "C1'" C 0 1 Y N N N N N 106.757 4.898 6.360 -1.503 0.648 -1.887 "C1'" THG 16
THG "C6'" "C6'" C 0 1 Y N N N N N 106.706 4.295 5.086 -0.934 -0.460 -1.255 "C6'" THG 17
THG "C5'" "C5'" C 0 1 Y N N N N N 106.079 4.954 4.032 -1.153 -0.674 0.086 "C5'" THG 18
THG C11 C11 C 0 1 N N N N N N 107.551 4.228 7.396 -1.266 0.883 -3.324 C11 THG 19
THG N N N 0 1 N N N N N N 107.561 4.813 8.643 -0.500 0.027 -4.029 N THG 20
THG CA CA C 0 1 N N S N N N 108.386 4.232 9.718 -0.264 0.261 -5.456 CA THG 21
THG C C C 0 1 N N N N N N 107.865 4.647 11.077 -1.334 -0.429 -6.261 C THG 22
THG OX2 OX2 O 0 1 N N N N N N 107.028 5.555 11.147 -1.908 -1.549 -5.794 OX2 THG 23
THG OX1 OX1 O 0 1 N N N N N N 108.344 4.077 12.063 -1.676 0.024 -7.327 OX1 THG 24
THG CB CB C 0 1 N N N N N N 109.864 4.644 9.534 1.106 -0.297 -5.844 CB THG 25
THG CG CG C 0 1 N N N N N N 110.045 6.175 9.577 2.192 0.404 -5.027 CG THG 26
THG CD CD C 0 1 N N N N N N 111.506 6.558 9.439 3.542 -0.145 -5.410 CD THG 27
THG OE1 OE1 O 0 1 N N N N N N 112.056 6.426 8.335 3.626 -1.009 -6.250 OE1 THG 28
THG OE2 OE2 O 0 1 N N N N N N 112.071 6.990 10.457 4.651 0.324 -4.817 OE2 THG 29
THG O11 O11 O 0 1 N N N N N N 108.218 3.203 7.169 -1.762 1.848 -3.872 O11 THG 30
THG O4 O4 O 0 1 N N N N N N 101.633 4.748 4.452 -0.233 2.407 5.572 O4 THG 31
THG N2 N2 N 0 1 N N N N N N 102.596 0.507 2.806 3.848 0.378 6.140 N2 THG 32
THG HN3 HN3 H 0 1 N N N N N N 101.830 2.245 4.499 2.180 2.291 6.072 HN3 THG 33
THG HN8 HN8 H 0 1 N N N N N N 103.157 3.795 -0.633 0.705 -2.959 4.711 HN8 THG 34
THG HC71 1HC7 H 0 0 N N N N N N 102.677 6.015 -0.667 -1.653 -2.420 6.048 HC71 THG 35
THG HC72 2HC7 H 0 0 N N N N N N 104.366 6.035 -0.848 -1.607 -3.307 4.503 HC72 THG 36
THG HC6 HC6 H 0 1 N N N N N N 103.479 7.589 0.927 -3.061 -1.251 4.390 HC6 THG 37
THG HN5 HN5 H 0 1 N N N N N N 103.095 6.385 3.141 -2.113 0.762 5.170 HN5 THG 38
THG HC91 1HC9 H 0 0 N N N N N N 105.901 6.918 1.178 -0.491 -1.124 2.744 HC91 THG 39
THG HC92 2HC9 H 0 0 N N N N N N 105.534 5.400 1.760 -1.933 -2.089 2.348 HC92 THG 40
THG H10 H10 H 0 1 N N N N N N 104.020 7.212 3.351 -2.725 0.601 2.673 H10 THG 41
THG HC3 HC3 H 0 1 N N N N N N 104.898 7.717 5.753 -3.132 1.997 0.751 HC3 THG 42
THG HC2 HC2 H 0 1 N N N N N N 106.032 6.535 7.636 -2.739 2.393 -1.640 HC2 THG 43
THG HC61 1HC6 H 0 0 N N N N N N 107.158 3.304 4.913 -0.320 -1.147 -1.819 HC61 THG 44
THG HC5 HC5 H 0 1 N N N N N N 106.039 4.477 3.038 -0.714 -1.531 0.574 HC5 THG 45
THG HN HN H 0 1 N N N N N N 106.981 5.643 8.765 -0.104 -0.742 -3.592 HN THG 46
THG HCA HCA H 0 1 N N N N N N 108.323 3.120 9.659 -0.291 1.331 -5.659 HCA THG 47
THG HX2 HX2 H 0 1 N N N N N N 106.701 5.816 12.000 -2.595 -1.993 -6.311 HX2 THG 48
THG HCB1 1HCB H 0 0 N N N N N N 110.292 4.212 8.599 1.133 -1.367 -5.642 HCB1 THG 49
THG HCB2 2HCB H 0 0 N N N N N N 110.521 4.137 10.279 1.281 -0.123 -6.906 HCB2 THG 50
THG HCG1 1HCG H 0 0 N N N N N N 109.590 6.616 10.495 2.165 1.474 -5.230 HCG1 THG 51
THG HCG2 2HCG H 0 0 N N N N N N 109.414 6.684 8.812 2.017 0.230 -3.965 HCG2 THG 52
THG HE2 HE2 H 0 1 N N N N N N 112.986 7.230 10.371 5.517 -0.028 -5.062 HE2 THG 53
THG HN21 1HN2 H 0 0 N N N N N N 101.640 0.234 3.036 4.390 -0.425 6.138 HN21 THG 54
THG HN22 2HN2 H 0 0 N N N N N N 102.951 -0.075 2.047 4.252 1.235 6.349 HN22 THG 55
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
THG N3 C2 SING Y N 1
THG N3 C4 SING Y N 2
THG N3 HN3 SING N N 3
THG C2 N1 DOUB Y N 4
THG C2 N2 SING N N 5
THG N1 C8A SING Y N 6
THG C8A C4A DOUB Y N 7
THG C8A N8 SING N N 8
THG C4A C4 SING Y N 9
THG C4A N5 SING N N 10
THG C4 O4 DOUB N N 11
THG N8 C7 SING N N 12
THG N8 HN8 SING N N 13
THG C7 C6 SING N N 14
THG C7 HC71 SING N N 15
THG C7 HC72 SING N N 16
THG C6 N5 SING N N 17
THG C6 C9 SING N N 18
THG C6 HC6 SING N N 19
THG N5 HN5 SING N N 20
THG C9 N10 SING N N 21
THG C9 HC91 SING N N 22
THG C9 HC92 SING N N 23
THG N10 "C4'" SING N N 24
THG N10 H10 SING N N 25
THG "C4'" "C3'" DOUB Y N 26
THG "C4'" "C5'" SING Y N 27
THG "C3'" "C2'" SING Y N 28
THG "C3'" HC3 SING N N 29
THG "C2'" "C1'" DOUB Y N 30
THG "C2'" HC2 SING N N 31
THG "C1'" "C6'" SING Y N 32
THG "C1'" C11 SING N N 33
THG "C6'" "C5'" DOUB Y N 34
THG "C6'" HC61 SING N N 35
THG "C5'" HC5 SING N N 36
THG C11 N SING N N 37
THG C11 O11 DOUB N N 38
THG N CA SING N N 39
THG N HN SING N N 40
THG CA C SING N N 41
THG CA CB SING N N 42
THG CA HCA SING N N 43
THG C OX2 SING N N 44
THG C OX1 DOUB N N 45
THG OX2 HX2 SING N N 46
THG CB CG SING N N 47
THG CB HCB1 SING N N 48
THG CB HCB2 SING N N 49
THG CG CD SING N N 50
THG CG HCG1 SING N N 51
THG CG HCG2 SING N N 52
THG CD OE1 DOUB N N 53
THG CD OE2 SING N N 54
THG OE2 HE2 SING N N 55
THG N2 HN21 SING N N 56
THG N2 HN22 SING N N 57
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
THG SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O
THG SMILES_CANONICAL CACTVS 3.341 NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
THG SMILES CACTVS 3.341 NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
THG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
THG SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
THG InChI InChI 1.03 InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
THG InChIKey InChI 1.03 MSTNYGQPCMXVAQ-RYUDHWBXSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
THG "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid"
THG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
THG 'Create component' 2002-02-26 EBI
THG 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id THG
_pdbe_chem_comp_drugbank_details.drugbank_id DB02031
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name '(6S)-5,6,7,8-tetrahydrofolic acid'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 135-16-0
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
THG (6S)-5,6,7,8-tetrahydrofolate DrugBank ?
THG (6S)-5,6,7,8-tetrahydropteroylglutamate DrugBank ?
THG (6S)-H4folate DrugBank ?
THG (6S)-tetrahydrofolate DrugBank ?
THG '(6S)-Tetrahydrofolic acid' DrugBank ?
THG (6S)-THFA DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id THG
_pdbe_chem_comp_drugbank_classification.drugbank_id DB02031
_pdbe_chem_comp_drugbank_classification.parent 'Tetrahydrofolic acids'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Pteridines and derivatives'
_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
THG DB02031 'Nitric oxide synthase oxygenase' 'Bacillus subtilis (strain 168)' O34453 unknown 1
THG DB02031 'Thymidylate synthase' 'Escherichia coli (strain K12)' P0A884 unknown 2
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
THG N3 N 5.104 -2.640 1
THG C2 C 5.104 -4.140 2
THG N1 N 6.404 -4.890 3
THG C8A C 7.702 -4.140 4
THG C4A C 7.702 -2.640 5
THG C4 C 6.404 -1.890 6
THG N8 N 9.043 -4.942 7
THG C7 C 10.402 -4.171 8
THG C6 C 10.402 -2.608 9
THG N5 N 9.043 -1.838 10
THG C9 C 11.699 -1.853 11
THG N10 N 13.001 -2.598 12
THG "C4'" C 14.297 -1.843 13
THG "C3'" C 15.599 -2.588 14
THG "C2'" C 16.895 -1.833 15
THG "C1'" C 16.889 -0.334 16
THG "C6'" C 15.587 0.412 17
THG "C5'" C 14.291 -0.343 18
THG C11 C 18.185 0.422 19
THG N N 19.487 -0.323 20
THG CA C 20.783 0.431 21
THG C C 22.085 -0.313 22
THG OX2 O 23.381 0.442 23
THG OX1 O 22.091 -1.813 24
THG CB C 20.777 1.932 25
THG CG C 22.074 2.687 26
THG CD C 22.068 4.187 27
THG OE1 O 23.364 4.942 28
THG OE2 O 20.766 4.931 29
THG O11 O 18.179 1.921 30
THG O4 O 6.404 -0.390 31
THG N2 N 3.805 -4.890 32
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
THG N3 C2 SINGLE NONE 1
THG N3 C4 SINGLE NONE 2
THG C2 N1 DOUBLE NONE 3
THG C2 N2 SINGLE NONE 4
THG N1 C8A SINGLE NONE 5
THG C8A C4A DOUBLE NONE 6
THG C8A N8 SINGLE NONE 7
THG C4A C4 SINGLE NONE 8
THG C4A N5 SINGLE NONE 9
THG C4 O4 DOUBLE NONE 10
THG N8 C7 SINGLE NONE 11
THG C7 C6 SINGLE NONE 12
THG C6 N5 SINGLE NONE 13
THG C6 C9 SINGLE BEGINWEDGE 14
THG C9 N10 SINGLE NONE 15
THG N10 "C4'" SINGLE NONE 16
THG "C4'" "C3'" DOUBLE NONE 17
THG "C4'" "C5'" SINGLE NONE 18
THG "C3'" "C2'" SINGLE NONE 19
THG "C2'" "C1'" DOUBLE NONE 20
THG "C1'" "C6'" SINGLE NONE 21
THG "C1'" C11 SINGLE NONE 22
THG "C6'" "C5'" DOUBLE NONE 23
THG C11 N SINGLE NONE 24
THG C11 O11 DOUBLE NONE 25
THG N CA SINGLE NONE 26
THG CA C SINGLE NONE 27
THG CA CB SINGLE BEGINWEDGE 28
THG C OX2 SINGLE NONE 29
THG C OX1 DOUBLE NONE 30
THG CB CG SINGLE NONE 31
THG CG CD SINGLE NONE 32
THG CD OE1 DOUBLE NONE 33
THG CD OE2 SINGLE NONE 34
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
THG MurckoScaffold S1 scaffold 'O=c1[nH]cnc2c1N[C@@H](CNc1ccccc1)CN2' InChI=1S/C13H15N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,8,10,14,18H,6-7H2,(H2,15,16,17,19)/t10-/m0/s1 HSISPQXNAMHQIC-JTQLQIEISA-N
THG amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
THG peptide F2 fragment NCC=O InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 LYIIBVSRGJSHAV-UHFFFAOYSA-N
THG phenyl F3 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
THG pyrimidine F4 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
THG N3 S1 1
THG C2 S1 1
THG N1 S1 1
THG C8A S1 1
THG C4A S1 1
THG C4 S1 1
THG N8 S1 1
THG C7 S1 1
THG C6 S1 1
THG N5 S1 1
THG C9 S1 1
THG N10 S1 1
THG "C4'" S1 1
THG "C3'" S1 1
THG "C2'" S1 1
THG "C1'" S1 1
THG "C6'" S1 1
THG "C5'" S1 1
THG O4 S1 1
THG N F1 1
THG C11 F1 1
THG O11 F1 1
THG "C1'" F1 1
THG OX1 F2 1
THG C F2 1
THG CA F2 1
THG N F2 1
THG "C4'" F3 1
THG "C3'" F3 1
THG "C2'" F3 1
THG "C1'" F3 1
THG "C6'" F3 1
THG "C5'" F3 1
THG C4A F4 1
THG C8A F4 1
THG N1 F4 1
THG C2 F4 1
THG N3 F4 1
THG C4 F4 1
#
_pdbe_chem_comp_rdkit_properties.comp_id THG
_pdbe_chem_comp_rdkit_properties.exactmw 445.171
_pdbe_chem_comp_rdkit_properties.amw 445.436
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 13
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 9
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 10
_pdbe_chem_comp_rdkit_properties.NumHBD 8
_pdbe_chem_comp_rdkit_properties.NumHBA 11
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 32
_pdbe_chem_comp_rdkit_properties.NumAtoms 55
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 13
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.316
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 213.874
_pdbe_chem_comp_rdkit_properties.tpsa 211.560
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.959
_pdbe_chem_comp_rdkit_properties.CrippenMR 112.408
_pdbe_chem_comp_rdkit_properties.chi0v 15.080
_pdbe_chem_comp_rdkit_properties.chi1v 7.882
_pdbe_chem_comp_rdkit_properties.chi2v 3.102
_pdbe_chem_comp_rdkit_properties.chi3v 3.102
_pdbe_chem_comp_rdkit_properties.chi4v 1.850
_pdbe_chem_comp_rdkit_properties.chi0n 38.080
_pdbe_chem_comp_rdkit_properties.chi1n 18.829
_pdbe_chem_comp_rdkit_properties.chi2n 3.102
_pdbe_chem_comp_rdkit_properties.chi3n 3.102
_pdbe_chem_comp_rdkit_properties.chi4n 1.850
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -4.290
_pdbe_chem_comp_rdkit_properties.kappa1 7.115
_pdbe_chem_comp_rdkit_properties.kappa2 9.679
_pdbe_chem_comp_rdkit_properties.kappa3 5.650
_pdbe_chem_comp_rdkit_properties.Phi 2.152
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
THG UniChem DrugBank DB02031
THG UniChem ChEBI 15635
THG UniChem ZINC ZINC000004228237
THG UniChem eMolecules 10809366
THG UniChem 'PubChem TPHARMA' 16835751
THG UniChem PubChem 135398650
THG UniChem NMRShiftDB 60021058
THG UniChem MetaboLights MTBLC15635
THG UniChem BRENDA 10793
THG UniChem BRENDA 109833
THG UniChem BRENDA 111823
THG UniChem BRENDA 16104
THG UniChem BRENDA 17543
THG UniChem BRENDA 207
THG UniChem BRENDA 2714
THG UniChem BRENDA 4285
THG UniChem BRENDA 4654
THG UniChem BRENDA 50305
THG UniChem BRENDA 50404
THG UniChem BRENDA 50409
THG UniChem BRENDA 50990
THG UniChem BRENDA 5326
THG UniChem BRENDA 5495
THG UniChem BRENDA 90288
THG UniChem BRENDA 91834
THG UniChem BRENDA 97651
THG UniChem 'Probes And Drugs' PD044903
THG UniChem Nikkaji J483.676F
THG UniChem SureChEMBL SCHEMBL6880950
THG UniChem 'PubChem TPHARMA' 14759609
THG UniChem 'PubChem TPHARMA' 15240292
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
THG N3 3.343 -0.332 -3.311 ETKDGv3 1
THG C2 2.223 -1.130 -2.906 ETKDGv3 2
THG N1 2.138 -1.559 -1.679 ETKDGv3 3
THG C8A 3.131 -1.264 -0.679 ETKDGv3 4
THG C4A 4.198 -0.503 -0.973 ETKDGv3 5
THG C4 4.349 -0.005 -2.350 ETKDGv3 6
THG N8 2.949 -1.751 0.655 ETKDGv3 7
THG C7 4.018 -1.679 1.648 ETKDGv3 8
THG C6 4.869 -0.404 1.471 ETKDGv3 9
THG N5 5.145 -0.158 0.052 ETKDGv3 10
THG C9 4.253 0.848 2.134 ETKDGv3 11
THG N10 3.148 1.409 1.352 ETKDGv3 12
THG "C4'" 1.781 0.960 1.414 ETKDGv3 13
THG "C3'" 0.965 1.197 0.374 ETKDGv3 14
THG "C2'" -0.423 0.696 0.372 ETKDGv3 15
THG "C1'" -0.896 -0.006 1.418 ETKDGv3 16
THG "C6'" -0.012 -0.232 2.588 ETKDGv3 17
THG "C5'" 1.247 0.223 2.590 ETKDGv3 18
THG C11 -2.284 -0.523 1.436 ETKDGv3 19
THG N -2.990 -0.799 0.215 ETKDGv3 20
THG CA -4.443 -1.014 0.187 ETKDGv3 21
THG C -4.878 -1.637 -1.115 ETKDGv3 22
THG OX2 -4.315 -1.226 -2.321 ETKDGv3 23
THG OX1 -5.789 -2.508 -1.118 ETKDGv3 24
THG CB -5.204 0.300 0.462 ETKDGv3 25
THG CG -4.845 1.431 -0.515 ETKDGv3 26
THG CD -5.571 2.686 -0.146 ETKDGv3 27
THG OE1 -5.043 3.511 0.647 ETKDGv3 28
THG OE2 -6.849 2.918 -0.643 ETKDGv3 29
THG O11 -2.844 -0.741 2.545 ETKDGv3 30
THG O4 5.338 0.701 -2.682 ETKDGv3 31
THG N2 1.198 -1.456 -3.843 ETKDGv3 32
THG HN3 3.420 0.013 -4.294 ETKDGv3 33
THG HN8 2.075 -2.273 0.891 ETKDGv3 34
THG HC71 4.673 -2.567 1.518 ETKDGv3 35
THG HC72 3.589 -1.729 2.672 ETKDGv3 36
THG HC6 5.838 -0.594 1.983 ETKDGv3 37
THG HN5 5.978 0.423 -0.193 ETKDGv3 38
THG HC91 3.950 0.640 3.179 ETKDGv3 39
THG HC92 5.051 1.620 2.203 ETKDGv3 40
THG H10 3.409 2.100 0.611 ETKDGv3 41
THG HC3 1.326 1.731 -0.497 ETKDGv3 42
THG HC2 -1.047 0.922 -0.483 ETKDGv3 43
THG HC61 -0.380 -0.773 3.452 ETKDGv3 44
THG HC5 1.857 0.045 3.463 ETKDGv3 45
THG HN -2.443 -0.871 -0.672 ETKDGv3 46
THG HCA -4.704 -1.733 0.996 ETKDGv3 47
THG HX2 -4.617 -1.629 -3.200 ETKDGv3 48
THG HCB1 -6.298 0.103 0.413 ETKDGv3 49
THG HCB2 -4.977 0.632 1.498 ETKDGv3 50
THG HCG1 -3.751 1.625 -0.496 ETKDGv3 51
THG HCG2 -5.131 1.148 -1.549 ETKDGv3 52
THG HE2 -7.361 3.755 -0.390 ETKDGv3 53
THG HN21 0.377 -2.033 -3.552 ETKDGv3 54
THG HN22 1.255 -1.118 -4.829 ETKDGv3 55
#