data_A2V
#
_chem_comp.id A2V
_chem_comp.name 1-(3,5-difluoro-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 H22 F2 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms AMF2beta
_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 408.462
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code A2V
_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 5VSQ
_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
A2V C1 C1 C 0 1 Y N N N N N -18.637 -13.335 10.748 3.010 0.056 0.518 C1 A2V 1
A2V C2 C2 C 0 1 Y N N N N N -18.230 -12.158 11.406 4.174 0.699 0.897 C2 A2V 2
A2V C3 C3 C 0 1 Y N N N N N -19.993 -13.609 10.567 3.046 -1.271 0.135 C3 A2V 3
A2V C4 C4 C 0 1 N N N N N N -17.561 -14.284 10.183 1.701 0.802 0.530 C4 A2V 4
A2V C5 C5 C 0 1 Y N N N N N -19.185 -11.276 11.911 5.377 0.013 0.892 C5 A2V 5
A2V C6 C6 C 0 1 Y N N N N N -20.533 -11.561 11.741 5.414 -1.316 0.508 C6 A2V 6
A2V C7 C7 C 0 1 Y N N N N N -20.931 -12.712 11.077 4.247 -1.959 0.130 C7 A2V 7
A2V C8 C8 C 0 1 N N N N N N -18.627 -12.481 17.575 -4.580 -2.731 -0.396 C8 A2V 8
A2V C9 C9 C 0 1 N N N N N N -18.956 -13.988 17.651 -5.162 -1.385 -0.830 C9 A2V 9
A2V C10 C10 C 0 1 Y N N N N N -19.145 -15.995 13.027 -1.175 1.729 -0.662 C10 A2V 10
A2V C11 C11 C 0 1 Y N N N N N -18.161 -15.892 14.006 -1.803 1.032 -1.686 C11 A2V 11
A2V C12 C12 C 0 1 Y N N N N N -20.453 -15.584 13.309 -1.726 1.737 0.613 C12 A2V 12
A2V C13 C13 C 0 1 Y N N N N N -20.777 -15.059 14.554 -2.899 1.052 0.862 C13 A2V 13
A2V C14 C14 C 0 1 Y N N N N N -19.796 -14.924 15.542 -3.527 0.355 -0.162 C14 A2V 14
A2V C15 C15 C 0 1 N N N N N N -22.217 -14.595 14.834 -3.499 1.058 2.243 C15 A2V 15
A2V C16 C16 C 0 1 Y N N N N N -18.480 -15.359 15.258 -2.976 0.347 -1.436 C16 A2V 16
A2V C17 C17 C 0 1 N N N N N N -21.588 -10.585 12.297 6.722 -2.063 0.503 C17 A2V 17
A2V C18 C18 C 0 1 N N N N N N -22.110 -13.230 15.529 -5.024 1.030 2.138 C18 A2V 18
A2V C19 C19 C 0 1 N N N N N N -21.283 -13.389 16.816 -5.452 -0.052 1.184 C19 A2V 19
A2V C20 C20 C 0 1 N N N N N N -17.802 -12.112 18.832 -5.046 -3.823 -1.361 C20 A2V 20
A2V F1 F1 F 0 1 N N N N N N -18.823 -10.155 12.559 6.514 0.642 1.261 F1 A2V 21
A2V F2 F2 F 0 1 N N N N N N -22.232 -12.953 10.932 4.282 -3.257 -0.244 F2 A2V 22
A2V N1 N1 N 0 1 N N N N N N -20.163 -14.380 16.874 -4.716 -0.339 0.094 N1 A2V 23
A2V N2 N2 N 0 1 N N N N N N -18.900 -16.561 11.687 0.016 2.418 -0.913 N2 A2V 24
A2V O1 O1 O 0 1 N N N N N N -16.332 -16.194 11.544 2.409 2.592 -1.318 O1 A2V 25
A2V O2 O2 O 0 1 N N N N N N -21.607 -12.715 17.794 -6.472 -0.673 1.399 O2 A2V 26
A2V O3 O3 O 0 1 N N N N N N -17.451 -16.857 9.605 1.147 0.602 -2.073 O3 A2V 27
A2V S S1 S 0 1 N N N N N N -17.522 -16.013 10.765 1.436 1.583 -1.086 S A2V 28
A2V H1 H1 H 0 1 N N N N N N -17.179 -11.939 11.519 4.145 1.736 1.196 H1 A2V 29
A2V H2 H2 H 0 1 N N N N N N -20.310 -14.498 10.042 2.136 -1.772 -0.160 H2 A2V 30
A2V H3 H3 H 0 1 N N N N N N -17.696 -14.313 9.092 0.887 0.105 0.734 H3 A2V 31
A2V H4 H4 H 0 1 N N N N N N -16.582 -13.841 10.420 1.725 1.569 1.304 H4 A2V 32
A2V H5 H5 H 0 1 N N N N N N -18.041 -12.271 16.668 -3.492 -2.678 -0.406 H5 A2V 33
A2V H6 H6 H 0 1 N N N N N N -19.558 -11.895 17.553 -4.923 -2.967 0.612 H6 A2V 34
A2V H7 H7 H 0 1 N N N N N N -19.121 -14.254 18.706 -4.819 -1.149 -1.838 H7 A2V 35
A2V H8 H8 H 0 1 N N N N N N -18.095 -14.551 17.261 -6.250 -1.439 -0.820 H8 A2V 36
A2V H9 H9 H 0 1 N N N N N N -17.154 -16.223 13.799 -1.375 1.026 -2.677 H9 A2V 37
A2V H10 H10 H 0 1 N N N N N N -21.218 -15.676 12.552 -1.238 2.279 1.409 H10 A2V 38
A2V H11 H11 H 0 1 N N N N N N -22.775 -14.498 13.891 -3.157 0.181 2.792 H11 A2V 39
A2V H12 H12 H 0 1 N N N N N N -22.727 -15.316 15.490 -3.188 1.960 2.771 H12 A2V 40
A2V H13 H13 H 0 1 N N N N N N -17.715 -15.278 16.016 -3.464 -0.196 -2.232 H13 A2V 41
A2V H14 H14 H 0 1 N N N N N N -21.844 -10.869 13.328 6.879 -2.529 1.476 H14 A2V 42
A2V H15 H15 H 0 1 N N N N N N -21.182 -9.563 12.288 6.698 -2.833 -0.269 H15 A2V 43
A2V H16 H16 H 0 1 N N N N N N -22.491 -10.626 11.671 7.537 -1.369 0.298 H16 A2V 44
A2V H17 H17 H 0 1 N N N N N N -21.615 -12.512 14.858 -5.451 0.834 3.122 H17 A2V 45
A2V H18 H18 H 0 1 N N N N N N -23.116 -12.864 15.780 -5.380 1.994 1.776 H18 A2V 46
A2V H19 H19 H 0 1 N N N N N N -17.552 -11.041 18.806 -6.134 -3.877 -1.351 H19 A2V 47
A2V H20 H20 H 0 1 N N N N N N -18.392 -12.329 19.735 -4.703 -3.588 -2.369 H20 A2V 48
A2V H21 H21 H 0 1 N N N N N N -16.875 -12.704 18.849 -4.631 -4.783 -1.052 H21 A2V 49
A2V H22 H22 H 0 1 N N N N N N -19.713 -16.370 11.137 0.010 3.386 -0.987 H22 A2V 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
A2V O3 S DOUB N N 1
A2V C4 C1 SING N N 2
A2V C4 S SING N N 3
A2V C3 C1 DOUB Y N 4
A2V C3 C7 SING Y N 5
A2V C1 C2 SING Y N 6
A2V S O1 DOUB N N 7
A2V S N2 SING N N 8
A2V F2 C7 SING N N 9
A2V C7 C6 DOUB Y N 10
A2V C2 C5 DOUB Y N 11
A2V N2 C10 SING N N 12
A2V C6 C5 SING Y N 13
A2V C6 C17 SING N N 14
A2V C5 F1 SING N N 15
A2V C10 C12 DOUB Y N 16
A2V C10 C11 SING Y N 17
A2V C12 C13 SING Y N 18
A2V C11 C16 DOUB Y N 19
A2V C13 C15 SING N N 20
A2V C13 C14 DOUB Y N 21
A2V C15 C18 SING N N 22
A2V C16 C14 SING Y N 23
A2V C18 C19 SING N N 24
A2V C14 N1 SING N N 25
A2V C19 N1 SING N N 26
A2V C19 O2 DOUB N N 27
A2V N1 C9 SING N N 28
A2V C8 C9 SING N N 29
A2V C8 C20 SING N N 30
A2V C2 H1 SING N N 31
A2V C3 H2 SING N N 32
A2V C4 H3 SING N N 33
A2V C4 H4 SING N N 34
A2V C8 H5 SING N N 35
A2V C8 H6 SING N N 36
A2V C9 H7 SING N N 37
A2V C9 H8 SING N N 38
A2V C11 H9 SING N N 39
A2V C12 H10 SING N N 40
A2V C15 H11 SING N N 41
A2V C15 H12 SING N N 42
A2V C16 H13 SING N N 43
A2V C17 H14 SING N N 44
A2V C17 H15 SING N N 45
A2V C17 H16 SING N N 46
A2V C18 H17 SING N N 47
A2V C18 H18 SING N N 48
A2V C20 H19 SING N N 49
A2V C20 H20 SING N N 50
A2V C20 H21 SING N N 51
A2V N2 H22 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
A2V SMILES ACDLabs 12.01 c1(cc(F)c(C)c(c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
A2V InChI InChI 1.03 InChI=1S/C20H22F2N2O3S/c1-3-8-24-19-6-5-16(11-15(19)4-7-20(24)25)23-28(26,27)12-14-9-17(21)13(2)18(22)10-14/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3
A2V InChIKey InChI 1.03 XZSGULACVTVKML-UHFFFAOYSA-N
A2V SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
A2V SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
A2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F
A2V SMILES "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F
#
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
A2V "SYSTEMATIC NAME" ACDLabs 12.01 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
A2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-[3,5-bis(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
A2V 'Create component' 2017-05-15 RCSB
A2V 'Initial release' 2017-11-15 RCSB
A2V 'Modify synonyms' 2021-03-01 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id A2V
_pdbx_chem_comp_synonyms.name AMF2beta
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id A2V
_pdbe_chem_comp_synonyms.name AMF2beta
_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
A2V C1 C 6.897 1.158 1
A2V C2 C 5.598 0.408 2
A2V C3 C 6.897 2.658 3
A2V C4 C 8.196 0.408 4
A2V C5 C 4.299 1.158 5
A2V C6 C 4.299 2.658 6
A2V C7 C 5.598 3.408 7
A2V C8 C 17.305 -3.409 8
A2V C9 C 16.015 -2.643 9
A2V C10 C 12.093 1.158 10
A2V C11 C 12.093 -0.342 11
A2V C12 C 13.392 1.908 12
A2V C13 C 14.691 1.158 13
A2V C14 C 14.691 -0.342 14
A2V C15 C 16.032 1.960 15
A2V C16 C 13.392 -1.092 16
A2V C17 C 3.000 3.408 17
A2V C18 C 17.391 1.190 18
A2V C19 C 17.391 -0.373 19
A2V C20 C 17.288 -4.908 20
A2V F1 F 3.000 0.408 21
A2V F2 F 5.598 4.908 22
A2V N1 N 16.032 -1.144 23
A2V N2 N 10.794 1.908 24
A2V O1 O 10.245 -0.141 25
A2V O2 O 18.687 -1.128 26
A2V O3 O 8.745 2.458 27
A2V S S 9.495 1.158 28
#
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
A2V O3 S DOUBLE NONE 1
A2V C4 C1 SINGLE NONE 2
A2V C4 S SINGLE NONE 3
A2V C3 C1 SINGLE NONE 4
A2V C3 C7 DOUBLE NONE 5
A2V C1 C2 DOUBLE NONE 6
A2V S O1 DOUBLE NONE 7
A2V S N2 SINGLE NONE 8
A2V F2 C7 SINGLE NONE 9
A2V C7 C6 SINGLE NONE 10
A2V C2 C5 SINGLE NONE 11
A2V N2 C10 SINGLE NONE 12
A2V C6 C5 DOUBLE NONE 13
A2V C6 C17 SINGLE NONE 14
A2V C5 F1 SINGLE NONE 15
A2V C10 C12 SINGLE NONE 16
A2V C10 C11 DOUBLE NONE 17
A2V C12 C13 DOUBLE NONE 18
A2V C11 C16 SINGLE NONE 19
A2V C13 C15 SINGLE NONE 20
A2V C13 C14 SINGLE NONE 21
A2V C15 C18 SINGLE NONE 22
A2V C16 C14 DOUBLE NONE 23
A2V C18 C19 SINGLE NONE 24
A2V C14 N1 SINGLE NONE 25
A2V C19 N1 SINGLE NONE 26
A2V C19 O2 DOUBLE NONE 27
A2V N1 C9 SINGLE NONE 28
A2V C8 C9 SINGLE NONE 29
A2V C8 C20 SINGLE NONE 30
#
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
A2V 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
A2V amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
A2V phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
A2V 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
A2V Z1703168683 F4 fragment Cc1ccc(CS(N)(=O)=O)cc1F InChI=1S/C8H10FNO2S/c1-6-2-3-7(4-8(6)9)5-13(10,11)12/h2-4H,5H2,1H3,(H2,10,11,12) BRGBJOARAPZJCN-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
A2V C1 S1 1
A2V C2 S1 1
A2V C3 S1 1
A2V C4 S1 1
A2V C5 S1 1
A2V C6 S1 1
A2V C7 S1 1
A2V C10 S1 1
A2V C11 S1 1
A2V C12 S1 1
A2V C13 S1 1
A2V C14 S1 1
A2V C15 S1 1
A2V C16 S1 1
A2V C18 S1 1
A2V C19 S1 1
A2V N1 S1 1
A2V N2 S1 1
A2V O1 S1 1
A2V O2 S1 1
A2V O3 S1 1
A2V S S1 1
A2V N1 F1 1
A2V C19 F1 1
A2V O2 F1 1
A2V C18 F1 1
A2V C1 F2 1
A2V C3 F2 1
A2V C7 F2 1
A2V C6 F2 1
A2V C5 F2 1
A2V C2 F2 1
A2V C10 F2 2
A2V C12 F2 2
A2V C13 F2 2
A2V C14 F2 2
A2V C16 F2 2
A2V C11 F2 2
A2V C10 F3 1
A2V N2 F3 1
A2V S F3 1
A2V O3 F3 1
A2V O1 F3 1
A2V C4 F3 1
A2V C1 F3 1
A2V C3 F3 1
A2V C7 F3 1
A2V C6 F3 1
A2V C5 F3 1
A2V C2 F3 1
A2V C17 F4 1
A2V C6 F4 1
A2V C7 F4 1
A2V C3 F4 1
A2V C1 F4 1
A2V C4 F4 1
A2V S F4 1
A2V O3 F4 1
A2V O1 F4 1
A2V N2 F4 1
A2V C2 F4 1
A2V C5 F4 1
A2V F1 F4 1
A2V C17 F4 2
A2V C6 F4 2
A2V C5 F4 2
A2V C2 F4 2
A2V C1 F4 2
A2V C4 F4 2
A2V S F4 2
A2V O3 F4 2
A2V O1 F4 2
A2V N2 F4 2
A2V C3 F4 2
A2V C7 F4 2
A2V F2 F4 2
#
_pdbe_chem_comp_rdkit_properties.comp_id A2V
_pdbe_chem_comp_rdkit_properties.exactmw 408.132
_pdbe_chem_comp_rdkit_properties.amw 408.470
_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 28
_pdbe_chem_comp_rdkit_properties.NumAtoms 50
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8
_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 193.933
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.979
_pdbe_chem_comp_rdkit_properties.CrippenMR 102.303
_pdbe_chem_comp_rdkit_properties.chi0v 14.100
_pdbe_chem_comp_rdkit_properties.chi1v 8.387
_pdbe_chem_comp_rdkit_properties.chi2v 3.904
_pdbe_chem_comp_rdkit_properties.chi3v 3.904
_pdbe_chem_comp_rdkit_properties.chi4v 2.662
_pdbe_chem_comp_rdkit_properties.chi0n 35.283
_pdbe_chem_comp_rdkit_properties.chi1n 17.894
_pdbe_chem_comp_rdkit_properties.chi2n 3.019
_pdbe_chem_comp_rdkit_properties.chi3n 3.019
_pdbe_chem_comp_rdkit_properties.chi4n 1.925
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.480
_pdbe_chem_comp_rdkit_properties.kappa1 6.257
_pdbe_chem_comp_rdkit_properties.kappa2 7.868
_pdbe_chem_comp_rdkit_properties.kappa3 4.324
_pdbe_chem_comp_rdkit_properties.Phi 1.758
#
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
A2V UniChem SureChEMBL SCHEMBL20344747
A2V UniChem PubChem 131800981
#
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
A2V C1 2.811 1.684 -0.716 ETKDGv3 1
A2V C2 1.982 1.515 0.329 ETKDGv3 2
A2V C3 3.970 0.774 -0.875 ETKDGv3 3
A2V C4 2.542 2.745 -1.751 ETKDGv3 4
A2V C5 2.194 0.408 1.284 ETKDGv3 5
A2V C6 3.244 -0.422 1.137 ETKDGv3 6
A2V C7 4.171 -0.226 -0.008 ETKDGv3 7
A2V C8 -4.496 0.445 1.025 ETKDGv3 8
A2V C9 -3.100 0.300 1.641 ETKDGv3 9
A2V C10 0.449 0.140 -2.211 ETKDGv3 10
A2V C11 -0.501 1.034 -1.890 ETKDGv3 11
A2V C12 0.484 -1.163 -1.511 ETKDGv3 12
A2V C13 -0.400 -1.438 -0.538 ETKDGv3 13
A2V C14 -1.419 -0.426 -0.144 ETKDGv3 14
A2V C15 -0.318 -2.725 0.235 ETKDGv3 15
A2V C16 -1.473 0.741 -0.819 ETKDGv3 16
A2V C17 3.434 -1.589 2.064 ETKDGv3 17
A2V C18 -1.715 -3.205 0.632 ETKDGv3 18
A2V C19 -2.473 -2.120 1.343 ETKDGv3 19
A2V C20 -5.289 1.555 1.707 ETKDGv3 20
A2V F1 1.299 0.228 2.288 ETKDGv3 21
A2V F2 5.224 -1.063 -0.188 ETKDGv3 22
A2V N1 -2.333 -0.740 0.937 ETKDGv3 23
A2V N2 1.463 0.439 -3.180 ETKDGv3 24
A2V O1 3.444 1.897 -4.128 ETKDGv3 25
A2V O2 -3.275 -2.439 2.263 ETKDGv3 26
A2V O3 1.222 2.912 -4.105 ETKDGv3 27
A2V S 2.165 2.019 -3.348 ETKDGv3 28
A2V H1 1.120 2.158 0.462 ETKDGv3 29
A2V H2 4.650 0.906 -1.707 ETKDGv3 30
A2V H3 3.438 3.393 -1.851 ETKDGv3 31
A2V H4 1.693 3.394 -1.449 ETKDGv3 32
A2V H5 -4.411 0.675 -0.058 ETKDGv3 33
A2V H6 -5.050 -0.513 1.132 ETKDGv3 34
A2V H7 -2.558 1.270 1.617 ETKDGv3 35
A2V H8 -3.196 0.039 2.718 ETKDGv3 36
A2V H9 -0.556 1.990 -2.391 ETKDGv3 37
A2V H10 1.254 -1.879 -1.769 ETKDGv3 38
A2V H11 0.174 -3.519 -0.368 ETKDGv3 39
A2V H12 0.291 -2.555 1.149 ETKDGv3 40
A2V H13 -2.216 1.492 -0.599 ETKDGv3 41
A2V H14 2.827 -2.447 1.708 ETKDGv3 42
A2V H15 3.127 -1.329 3.099 ETKDGv3 43
A2V H16 4.501 -1.894 2.099 ETKDGv3 44
A2V H17 -2.280 -3.502 -0.277 ETKDGv3 45
A2V H18 -1.619 -4.096 1.290 ETKDGv3 46
A2V H19 -5.410 1.334 2.789 ETKDGv3 47
A2V H20 -4.769 2.529 1.588 ETKDGv3 48
A2V H21 -6.296 1.631 1.245 ETKDGv3 49
A2V H22 1.982 -0.356 -3.616 ETKDGv3 50
#