data_A1F
#
_chem_comp.id A1F
_chem_comp.name 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C20 H23 F N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms AMF1alpha
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2017-05-15
_chem_comp.pdbx_modified_date 2021-03-01
_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 390.472
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code A1F
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 5VR7
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
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
A1F C1 C1 C 0 1 Y N N N N N -19.139 -13.186 11.000 3.289 -0.367 0.542 C1 A1F 1
A1F C2 C2 C 0 1 Y N N N N N -19.222 -11.966 11.693 4.503 0.194 0.902 C2 A1F 2
A1F C3 C3 C 0 1 Y N N N N N -20.298 -13.889 10.680 3.219 -1.706 0.208 C3 A1F 3
A1F C4 C4 C 0 1 N N N N N N -17.766 -13.754 10.590 2.044 0.481 0.521 C4 A1F 4
A1F C5 C5 C 0 1 Y N N N N N -20.477 -11.467 12.072 5.645 -0.588 0.926 C5 A1F 5
A1F C6 C6 C 0 1 Y N N N N N -21.625 -12.190 11.755 5.573 -1.928 0.592 C6 A1F 6
A1F C7 C7 C 0 1 Y N N N N N -21.541 -13.395 11.068 4.360 -2.486 0.234 C7 A1F 7
A1F C8 C8 C 0 1 N N N N N N -18.495 -12.477 17.638 -4.453 -2.655 -0.343 C8 A1F 8
A1F C9 C9 C 0 1 N N N N N N -18.782 -13.998 17.683 -4.939 -1.288 -0.830 C9 A1F 9
A1F C10 C10 C 0 1 Y N N N N N -19.090 -15.854 13.062 -0.754 1.556 -0.730 C10 A1F 10
A1F C11 C11 C 0 1 Y N N N N N -18.071 -15.738 14.018 -1.420 0.866 -1.736 C11 A1F 11
A1F C12 C12 C 0 1 Y N N N N N -20.402 -15.522 13.423 -1.313 1.646 0.538 C12 A1F 12
A1F C13 C13 C 0 1 Y N N N N N -20.711 -15.051 14.698 -2.530 1.050 0.799 C13 A1F 13
A1F C14 C14 C 0 1 Y N N N N N -19.698 -14.902 15.651 -3.196 0.361 -0.206 C14 A1F 14
A1F C15 C15 C 0 1 N N N N N N -22.162 -14.666 15.050 -3.140 1.145 2.173 C15 A1F 15
A1F C16 C16 C 0 1 Y N N N N N -18.377 -15.267 15.301 -2.638 0.271 -1.474 C16 A1F 16
A1F C17 C17 C 0 1 N N N N N N -23.017 -11.669 12.168 6.816 -2.779 0.619 C17 A1F 17
A1F C18 C18 C 0 1 N N N N N N -22.074 -13.301 15.755 -4.663 1.214 2.054 C18 A1F 18
A1F C19 C19 C 0 1 N N N N N N -21.133 -13.417 16.973 -5.155 0.131 1.133 C19 A1F 19
A1F C20 C20 C 0 1 N N N N N N -17.787 -12.015 18.937 -4.983 -3.747 -1.275 C20 A1F 20
A1F F1 F1 F 0 1 N N N N N N -18.099 -11.266 11.999 4.573 1.503 1.228 F1 A1F 21
A1F N1 N1 N 0 1 N N N N N N -20.042 -14.434 17.016 -4.432 -0.243 0.062 N1 A1F 22
A1F N2 N2 N 0 1 N N N N N N -18.846 -16.359 11.686 0.483 2.155 -0.994 N2 A1F 23
A1F O1 O1 O 0 1 N N N N N N -16.372 -15.952 11.180 2.885 2.153 -1.381 O1 A1F 24
A1F O2 O2 O 0 1 N N N N N N -21.390 -12.699 17.942 -6.215 -0.412 1.360 O2 A1F 25
A1F O3 O3 O 0 1 N N N N N N -17.835 -16.082 9.351 1.498 0.227 -2.079 O3 A1F 26
A1F S S1 S 0 1 N N N N N N -17.656 -15.577 10.679 1.844 1.221 -1.123 S A1F 27
A1F H1 H1 H 0 1 N N N N N N -20.233 -14.817 10.131 2.272 -2.144 -0.072 H1 A1F 28
A1F H2 H2 H 0 1 N N N N N N -17.003 -13.329 11.258 1.177 -0.140 0.748 H2 A1F 29
A1F H3 H3 H 0 1 N N N N N N -17.560 -13.446 9.554 2.130 1.272 1.267 H3 A1F 30
A1F H4 H4 H 0 1 N N N N N N -20.553 -10.531 12.605 6.593 -0.152 1.206 H4 A1F 31
A1F H5 H5 H 0 1 N N N N N N -22.439 -13.948 10.835 4.304 -3.533 -0.027 H5 A1F 32
A1F H6 H6 H 0 1 N N N N N N -17.848 -12.257 16.776 -3.363 -2.674 -0.344 H6 A1F 33
A1F H7 H7 H 0 1 N N N N N N -19.445 -11.933 17.532 -4.818 -2.831 0.668 H7 A1F 34
A1F H8 H8 H 0 1 N N N N N N -18.835 -14.302 18.739 -4.574 -1.112 -1.842 H8 A1F 35
A1F H9 H9 H 0 1 N N N N N N -17.943 -14.516 17.194 -6.029 -1.269 -0.829 H9 A1F 36
A1F H10 H10 H 0 1 N N N N N N -17.057 -16.010 13.767 -0.985 0.796 -2.722 H10 A1F 37
A1F H11 H11 H 0 1 N N N N N N -21.193 -15.634 12.696 -0.795 2.182 1.319 H11 A1F 38
A1F H12 H12 H 0 1 N N N N N N -22.770 -14.587 14.137 -2.861 0.267 2.755 H12 A1F 39
A1F H13 H13 H 0 1 N N N N N N -22.605 -15.416 15.721 -2.773 2.042 2.672 H13 A1F 40
A1F H14 H14 H 0 1 N N N N N N -17.590 -15.181 16.036 -3.155 -0.266 -2.256 H14 A1F 41
A1F H15 H15 H 0 1 N N N N N N -23.272 -12.055 13.166 6.933 -3.220 1.609 H15 A1F 42
A1F H16 H16 H 0 1 N N N N N N -23.004 -10.569 12.193 6.729 -3.572 -0.124 H16 A1F 43
A1F H17 H17 H 0 1 N N N N N N -23.767 -12.011 11.440 7.684 -2.161 0.391 H17 A1F 44
A1F H18 H18 H 0 1 N N N N N N -21.678 -12.550 15.055 -5.109 1.083 3.039 H18 A1F 45
A1F H19 H19 H 0 1 N N N N N N -23.076 -12.996 16.092 -4.950 2.187 1.655 H19 A1F 46
A1F H20 H20 H 0 1 N N N N N N -17.593 -10.934 18.885 -6.073 -3.727 -1.274 H20 A1F 47
A1F H21 H21 H 0 1 N N N N N N -18.432 -12.230 19.802 -4.618 -3.570 -2.286 H21 A1F 48
A1F H22 H22 H 0 1 N N N N N N -16.834 -12.554 19.047 -4.637 -4.720 -0.928 H22 A1F 49
A1F H23 H23 H 0 1 N N N N N N -19.718 -16.307 11.199 0.543 3.117 -1.101 H23 A1F 50
#
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
A1F O3 S DOUB N N 1
A1F C4 S SING N N 2
A1F C4 C1 SING N N 3
A1F S O1 DOUB N N 4
A1F S N2 SING N N 5
A1F C3 C1 DOUB Y N 6
A1F C3 C7 SING Y N 7
A1F C1 C2 SING Y N 8
A1F C7 C6 DOUB Y N 9
A1F N2 C10 SING N N 10
A1F C2 F1 SING N N 11
A1F C2 C5 DOUB Y N 12
A1F C6 C5 SING Y N 13
A1F C6 C17 SING N N 14
A1F C10 C12 DOUB Y N 15
A1F C10 C11 SING Y N 16
A1F C12 C13 SING Y N 17
A1F C11 C16 DOUB Y N 18
A1F C13 C15 SING N N 19
A1F C13 C14 DOUB Y N 20
A1F C15 C18 SING N N 21
A1F C16 C14 SING Y N 22
A1F C14 N1 SING N N 23
A1F C18 C19 SING N N 24
A1F C19 N1 SING N N 25
A1F C19 O2 DOUB N N 26
A1F N1 C9 SING N N 27
A1F C8 C9 SING N N 28
A1F C8 C20 SING N N 29
A1F C3 H1 SING N N 30
A1F C4 H2 SING N N 31
A1F C4 H3 SING N N 32
A1F C5 H4 SING N N 33
A1F C7 H5 SING N N 34
A1F C8 H6 SING N N 35
A1F C8 H7 SING N N 36
A1F C9 H8 SING N N 37
A1F C9 H9 SING N N 38
A1F C11 H10 SING N N 39
A1F C12 H11 SING N N 40
A1F C15 H12 SING N N 41
A1F C15 H13 SING N N 42
A1F C16 H14 SING N N 43
A1F C17 H15 SING N N 44
A1F C17 H16 SING N N 45
A1F C17 H17 SING N N 46
A1F C18 H18 SING N N 47
A1F C18 H19 SING N N 48
A1F C20 H20 SING N N 49
A1F C20 H21 SING N N 50
A1F C20 H22 SING N N 51
A1F N2 H23 SING N N 52
#
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
A1F SMILES ACDLabs 12.01 c1(c(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
A1F InChI InChI 1.03 InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-15(19)6-9-20(23)24)22-27(25,26)13-16-5-4-14(2)11-18(16)21/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
A1F InChIKey InChI 1.03 LLSQEBAUJSDHKF-UHFFFAOYSA-N
A1F SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12
A1F SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12
A1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)C
A1F SMILES "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)C
#
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
A1F "SYSTEMATIC NAME" ACDLabs 12.01 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
A1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-(2-fluoranyl-4-methyl-phenyl)-~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A1F 'Create component' 2017-05-15 RCSB
A1F 'Initial release' 2017-11-15 RCSB
A1F 'Modify synonyms' 2021-03-01 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id A1F
_pdbx_chem_comp_synonyms.name AMF1alpha
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id A1F
_pdbe_chem_comp_synonyms.name AMF1alpha
_pdbe_chem_comp_synonyms.provenance wwPDB
_pdbe_chem_comp_synonyms.type ?
#
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
A1F C1 C 6.897 1.908 1
A1F C2 C 5.598 1.158 2
A1F C3 C 6.897 3.408 3
A1F C4 C 8.196 1.158 4
A1F C5 C 4.299 1.908 5
A1F C6 C 4.299 3.408 6
A1F C7 C 5.598 4.158 7
A1F C8 C 17.305 -2.659 8
A1F C9 C 16.015 -1.893 9
A1F C10 C 12.093 1.908 10
A1F C11 C 12.093 0.408 11
A1F C12 C 13.392 2.658 12
A1F C13 C 14.691 1.908 13
A1F C14 C 14.691 0.408 14
A1F C15 C 16.032 2.710 15
A1F C16 C 13.392 -0.342 16
A1F C17 C 3.000 4.158 17
A1F C18 C 17.391 1.940 18
A1F C19 C 17.391 0.377 19
A1F C20 C 17.288 -4.158 20
A1F F1 F 5.598 -0.342 21
A1F N1 N 16.032 -0.394 22
A1F N2 N 10.794 2.658 23
A1F O1 O 10.245 0.609 24
A1F O2 O 18.687 -0.378 25
A1F O3 O 8.745 3.208 26
A1F S S 9.495 1.908 27
#
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
A1F O3 S DOUBLE NONE 1
A1F C4 S SINGLE NONE 2
A1F C4 C1 SINGLE NONE 3
A1F S O1 DOUBLE NONE 4
A1F S N2 SINGLE NONE 5
A1F C3 C1 SINGLE NONE 6
A1F C3 C7 DOUBLE NONE 7
A1F C1 C2 DOUBLE NONE 8
A1F C7 C6 SINGLE NONE 9
A1F N2 C10 SINGLE NONE 10
A1F C2 F1 SINGLE NONE 11
A1F C2 C5 SINGLE NONE 12
A1F C6 C5 DOUBLE NONE 13
A1F C6 C17 SINGLE NONE 14
A1F C10 C12 SINGLE NONE 15
A1F C10 C11 DOUBLE NONE 16
A1F C12 C13 DOUBLE NONE 17
A1F C11 C16 SINGLE NONE 18
A1F C13 C15 SINGLE NONE 19
A1F C13 C14 SINGLE NONE 20
A1F C15 C18 SINGLE NONE 21
A1F C16 C14 DOUBLE NONE 22
A1F C14 N1 SINGLE NONE 23
A1F C18 C19 SINGLE NONE 24
A1F C19 N1 SINGLE NONE 25
A1F C19 O2 DOUBLE NONE 26
A1F N1 C9 SINGLE NONE 27
A1F C8 C9 SINGLE NONE 28
A1F C8 C20 SINGLE NONE 29
#
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
A1F MurckoScaffold S1 scaffold O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3)ccc2N1 InChI=1S/C16H16N2O3S/c19-16-9-6-13-10-14(7-8-15(13)17-16)18-22(20,21)11-12-4-2-1-3-5-12/h1-5,7-8,10,18H,6,9,11H2,(H,17,19) FWBLAJXIEOCCHJ-UHFFFAOYSA-N
A1F amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
A1F phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
A1F Z133621020 F3 fragment CNS(=O)(=O)Cc1ccccc1 InChI=1S/C8H11NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 NYLBABUQWKLNCW-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
A1F C1 S1 1
A1F C2 S1 1
A1F C3 S1 1
A1F C4 S1 1
A1F C5 S1 1
A1F C6 S1 1
A1F C7 S1 1
A1F C10 S1 1
A1F C11 S1 1
A1F C12 S1 1
A1F C13 S1 1
A1F C14 S1 1
A1F C15 S1 1
A1F C16 S1 1
A1F C18 S1 1
A1F C19 S1 1
A1F N1 S1 1
A1F N2 S1 1
A1F O1 S1 1
A1F O2 S1 1
A1F O3 S1 1
A1F S S1 1
A1F N1 F1 1
A1F C19 F1 1
A1F O2 F1 1
A1F C18 F1 1
A1F C1 F2 1
A1F C3 F2 1
A1F C7 F2 1
A1F C6 F2 1
A1F C5 F2 1
A1F C2 F2 1
A1F C10 F2 2
A1F C12 F2 2
A1F C13 F2 2
A1F C14 F2 2
A1F C16 F2 2
A1F C11 F2 2
A1F C10 F3 1
A1F N2 F3 1
A1F S F3 1
A1F O3 F3 1
A1F O1 F3 1
A1F C4 F3 1
A1F C1 F3 1
A1F C3 F3 1
A1F C7 F3 1
A1F C6 F3 1
A1F C5 F3 1
A1F C2 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id A1F
_pdbe_chem_comp_rdkit_properties.exactmw 390.141
_pdbe_chem_comp_rdkit_properties.amw 390.480
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 8
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 3
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27
_pdbe_chem_comp_rdkit_properties.NumAtoms 50
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.350
_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 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_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 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 191.172
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.840
_pdbe_chem_comp_rdkit_properties.CrippenMR 102.345
_pdbe_chem_comp_rdkit_properties.chi0v 13.722
_pdbe_chem_comp_rdkit_properties.chi1v 8.198
_pdbe_chem_comp_rdkit_properties.chi2v 3.763
_pdbe_chem_comp_rdkit_properties.chi3v 3.763
_pdbe_chem_comp_rdkit_properties.chi4v 2.631
_pdbe_chem_comp_rdkit_properties.chi0n 35.905
_pdbe_chem_comp_rdkit_properties.chi1n 18.205
_pdbe_chem_comp_rdkit_properties.chi2n 2.878
_pdbe_chem_comp_rdkit_properties.chi3n 2.878
_pdbe_chem_comp_rdkit_properties.chi4n 1.855
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.410
_pdbe_chem_comp_rdkit_properties.kappa1 5.565
_pdbe_chem_comp_rdkit_properties.kappa2 7.680
_pdbe_chem_comp_rdkit_properties.kappa3 4.471
_pdbe_chem_comp_rdkit_properties.Phi 1.583
#
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
A1F UniChem SureChEMBL SCHEMBL20344748
A1F UniChem PubChem 131800978
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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
A1F C1 2.782 -1.884 -1.088 ETKDGv3 1
A1F C2 3.097 -0.742 -0.444 ETKDGv3 2
A1F C3 1.855 -2.847 -0.444 ETKDGv3 3
A1F C4 3.311 -2.177 -2.467 ETKDGv3 4
A1F C5 2.524 -0.457 0.888 ETKDGv3 5
A1F C6 1.691 -1.333 1.472 ETKDGv3 6
A1F C7 1.338 -2.586 0.763 ETKDGv3 7
A1F C8 -2.618 3.338 1.092 ETKDGv3 8
A1F C9 -1.724 2.340 1.835 ETKDGv3 9
A1F C10 0.586 0.132 -2.352 ETKDGv3 10
A1F C11 0.719 1.319 -1.745 ETKDGv3 11
A1F C12 -0.436 -0.818 -1.854 ETKDGv3 12
A1F C13 -1.156 -0.537 -0.756 ETKDGv3 13
A1F C14 -0.966 0.762 -0.044 ETKDGv3 14
A1F C15 -2.251 -1.471 -0.314 ETKDGv3 15
A1F C16 -0.079 1.647 -0.548 ETKDGv3 16
A1F C17 1.095 -1.025 2.813 ETKDGv3 17
A1F C18 -2.442 -1.423 1.199 ETKDGv3 18
A1F C19 -2.606 -0.008 1.666 ETKDGv3 19
A1F C20 -2.603 4.705 1.770 ETKDGv3 20
A1F F1 3.916 0.178 -1.014 ETKDGv3 21
A1F N1 -1.741 1.031 1.157 ETKDGv3 22
A1F N2 1.430 -0.191 -3.470 ETKDGv3 23
A1F O1 1.030 -2.814 -3.769 ETKDGv3 24
A1F O2 -3.481 0.252 2.536 ETKDGv3 25
A1F O3 2.812 -1.772 -5.058 ETKDGv3 26
A1F S 2.110 -1.770 -3.729 ETKDGv3 27
A1F H1 1.583 -3.761 -0.955 ETKDGv3 28
A1F H2 3.559 -3.257 -2.546 ETKDGv3 29
A1F H3 4.247 -1.614 -2.665 ETKDGv3 30
A1F H4 2.778 0.473 1.381 ETKDGv3 31
A1F H5 0.655 -3.293 1.215 ETKDGv3 32
A1F H6 -2.270 3.454 0.043 ETKDGv3 33
A1F H7 -3.661 2.955 1.072 ETKDGv3 34
A1F H8 -0.686 2.722 1.924 ETKDGv3 35
A1F H9 -2.082 2.241 2.883 ETKDGv3 36
A1F H10 1.451 2.035 -2.097 ETKDGv3 37
A1F H11 -0.632 -1.730 -2.396 ETKDGv3 38
A1F H12 -3.197 -1.177 -0.818 ETKDGv3 39
A1F H13 -2.014 -2.519 -0.605 ETKDGv3 40
A1F H14 0.093 2.611 -0.096 ETKDGv3 41
A1F H15 1.896 -0.746 3.530 ETKDGv3 42
A1F H16 0.555 -1.905 3.220 ETKDGv3 43
A1F H17 0.381 -0.180 2.719 ETKDGv3 44
A1F H18 -1.559 -1.869 1.703 ETKDGv3 45
A1F H19 -3.336 -2.024 1.473 ETKDGv3 46
A1F H20 -3.261 5.404 1.212 ETKDGv3 47
A1F H21 -1.572 5.118 1.780 ETKDGv3 48
A1F H22 -2.976 4.622 2.813 ETKDGv3 49
A1F H23 1.857 0.591 -4.016 ETKDGv3 50
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