data_A7S
#
_chem_comp.id A7S
_chem_comp.name 1-(3-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 AMF1beta
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2017-07-10
_chem_comp.pdbx_modified_date 2020-06-17
_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 A7S
_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 5VRO
_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
A7S C1 C1 C 0 1 Y N N N N N -18.515 -13.495 10.949 3.201 -0.266 0.487 C1 A7S 1
A7S C2 C2 C 0 1 Y N N N N N -18.249 -12.351 11.718 4.396 0.306 0.883 C2 A7S 2
A7S C3 C3 C 0 1 Y N N N N N -19.826 -13.816 10.604 3.172 -1.578 0.053 C3 A7S 3
A7S C4 C4 C 0 1 N N N N N N -17.336 -14.405 10.454 1.929 0.540 0.533 C4 A7S 4
A7S C5 C5 C 0 1 Y N N N N N -19.288 -11.547 12.146 5.563 -0.437 0.846 C5 A7S 5
A7S C6 C6 C 0 1 Y N N N N N -20.565 -11.882 11.802 5.534 -1.751 0.412 C6 A7S 6
A7S C7 C7 C 0 1 Y N N N N N -20.853 -12.997 11.043 4.338 -2.320 0.016 C7 A7S 7
A7S C8 C8 C 0 1 N N N N N N -18.546 -12.680 17.675 -4.516 -2.653 -0.495 C8 A7S 8
A7S C9 C9 C 0 1 N N N N N N -18.851 -14.234 17.603 -5.034 -1.264 -0.875 C9 A7S 9
A7S C10 C10 C 0 1 Y N N N N N -19.024 -16.232 13.061 -0.903 1.648 -0.608 C10 A7S 10
A7S C11 C11 C 0 1 Y N N N N N -18.041 -16.135 14.046 -1.567 1.021 -1.654 C11 A7S 11
A7S C12 C12 C 0 1 Y N N N N N -20.371 -15.813 13.358 -1.449 1.634 0.669 C12 A7S 12
A7S C13 C13 C 0 1 Y N N N N N -20.697 -15.313 14.604 -2.652 0.996 0.898 C13 A7S 13
A7S C14 C14 C 0 1 Y N N N N N -19.721 -15.187 15.598 -3.316 0.369 -0.148 C14 A7S 14
A7S C15 C15 C 0 1 N N N N N N -22.131 -14.849 14.906 -3.247 0.978 2.282 C15 A7S 15
A7S C16 C16 C 0 1 Y N N N N N -18.375 -15.622 15.306 -2.770 0.384 -1.425 C16 A7S 16
A7S C17 C17 C 0 1 N N N N N N -21.652 -11.012 12.264 6.804 -2.560 0.370 C17 A7S 17
A7S C18 C18 C 0 1 N N N N N N -22.053 -13.533 15.594 -4.773 1.025 2.183 C18 A7S 18
A7S C19 C19 C 0 1 N N N N N N -21.211 -13.661 16.842 -5.254 0.002 1.190 C19 A7S 19
A7S C20 C20 C 0 1 N N N N N N -17.586 -12.354 18.876 -5.036 -3.683 -1.499 C20 A7S 20
A7S F1 F1 F 0 1 N N N N N N -19.096 -10.446 12.887 6.732 0.121 1.233 F1 A7S 21
A7S N1 N1 N 0 1 N N N N N N -20.113 -14.666 16.932 -4.536 -0.277 0.087 N1 A7S 22
A7S N2 N2 N 0 1 N N N N N N -18.735 -16.779 11.712 0.319 2.289 -0.839 N2 A7S 23
A7S O1 O1 O 0 1 N N N N N N -16.200 -16.722 11.216 2.716 2.364 -1.248 O1 A7S 24
A7S O2 O2 O 0 1 N N N N N N -21.515 -12.958 17.806 -6.302 -0.577 1.386 O2 A7S 25
A7S O3 O3 O 0 1 N N N N N N -17.758 -16.837 9.344 1.358 0.467 -2.072 O3 A7S 26
A7S S S1 S 0 1 N N N N N N -17.519 -16.209 10.698 1.696 1.395 -1.050 S A7S 27
A7S H1 H1 H 0 1 N N N N N N -17.231 -12.099 11.975 4.418 1.331 1.222 H1 A7S 28
A7S H2 H2 H 0 1 N N N N N N -20.038 -14.689 10.004 2.239 -2.023 -0.256 H2 A7S 29
A7S H3 H3 H 0 1 N N N N N N -16.427 -14.089 10.986 1.084 -0.124 0.715 H3 A7S 30
A7S H4 H4 H 0 1 N N N N N N -17.210 -14.227 9.376 1.993 1.275 1.336 H4 A7S 31
A7S H5 H5 H 0 1 N N N N N N -21.877 -13.231 10.792 4.314 -3.346 -0.322 H5 A7S 32
A7S H6 H6 H 0 1 N N N N N N -18.069 -12.362 16.736 -3.427 -2.650 -0.508 H6 A7S 33
A7S H7 H7 H 0 1 N N N N N N -19.491 -12.133 17.810 -4.867 -2.910 0.505 H7 A7S 34
A7S H8 H8 H 0 1 N N N N N N -18.884 -14.610 18.636 -4.684 -1.007 -1.874 H8 A7S 35
A7S H9 H9 H 0 1 N N N N N N -18.016 -14.708 17.067 -6.124 -1.267 -0.861 H9 A7S 36
A7S H10 H10 H 0 1 N N N N N N -17.030 -16.453 13.839 -1.143 1.032 -2.647 H10 A7S 37
A7S H11 H11 H 0 1 N N N N N N -21.134 -15.891 12.598 -0.933 2.121 1.483 H11 A7S 38
A7S H12 H12 H 0 1 N N N N N N -22.696 -14.747 13.968 -2.945 0.064 2.795 H12 A7S 39
A7S H13 H13 H 0 1 N N N N N N -22.631 -15.581 15.557 -2.892 1.843 2.841 H13 A7S 40
A7S H14 H14 H 0 1 N N N N N N -17.615 -15.551 16.070 -3.286 -0.104 -2.239 H14 A7S 41
A7S H15 H15 H 0 1 N N N N N N -22.009 -11.360 13.244 6.941 -3.070 1.324 H15 A7S 42
A7S H16 H16 H 0 1 N N N N N N -21.282 -9.980 12.354 6.739 -3.298 -0.430 H16 A7S 43
A7S H17 H17 H 0 1 N N N N N N -22.480 -11.043 11.540 7.650 -1.899 0.187 H17 A7S 44
A7S H18 H18 H 0 1 N N N N N N -21.597 -12.794 14.919 -5.205 0.813 3.161 H18 A7S 45
A7S H19 H19 H 0 1 N N N N N N -23.066 -13.203 15.868 -5.083 2.019 1.859 H19 A7S 46
A7S H20 H20 H 0 1 N N N N N N -17.389 -11.272 18.906 -6.126 -3.686 -1.485 H20 A7S 47
A7S H21 H21 H 0 1 N N N N N N -18.059 -12.666 19.819 -4.686 -3.426 -2.498 H21 A7S 48
A7S H22 H22 H 0 1 N N N N N N -16.638 -12.896 18.745 -4.667 -4.673 -1.228 H22 A7S 49
A7S H23 H23 H 0 1 N N N N N N -19.585 -16.683 11.194 0.359 3.258 -0.875 H23 A7S 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
A7S O3 S DOUB N N 1
A7S C4 S SING N N 2
A7S C4 C1 SING N N 3
A7S C3 C1 DOUB Y N 4
A7S C3 C7 SING Y N 5
A7S S O1 DOUB N N 6
A7S S N2 SING N N 7
A7S C1 C2 SING Y N 8
A7S C7 C6 DOUB Y N 9
A7S N2 C10 SING N N 10
A7S C2 C5 DOUB Y N 11
A7S C6 C5 SING Y N 12
A7S C6 C17 SING N N 13
A7S C5 F1 SING N N 14
A7S C10 C12 DOUB Y N 15
A7S C10 C11 SING Y N 16
A7S C12 C13 SING Y N 17
A7S C11 C16 DOUB Y N 18
A7S C13 C15 SING N N 19
A7S C13 C14 DOUB Y N 20
A7S C15 C18 SING N N 21
A7S C16 C14 SING Y N 22
A7S C18 C19 SING N N 23
A7S C14 N1 SING N N 24
A7S C19 N1 SING N N 25
A7S C19 O2 DOUB N N 26
A7S N1 C9 SING N N 27
A7S C9 C8 SING N N 28
A7S C8 C20 SING N N 29
A7S C2 H1 SING N N 30
A7S C3 H2 SING N N 31
A7S C4 H3 SING N N 32
A7S C4 H4 SING N N 33
A7S C7 H5 SING N N 34
A7S C8 H6 SING N N 35
A7S C8 H7 SING N N 36
A7S C9 H8 SING N N 37
A7S C9 H9 SING N N 38
A7S C11 H10 SING N N 39
A7S C12 H11 SING N N 40
A7S C15 H12 SING N N 41
A7S C15 H13 SING N N 42
A7S C16 H14 SING N N 43
A7S C17 H15 SING N N 44
A7S C17 H16 SING N N 45
A7S C17 H17 SING N N 46
A7S C18 H18 SING N N 47
A7S C18 H19 SING N N 48
A7S C20 H20 SING N N 49
A7S C20 H21 SING N N 50
A7S C20 H22 SING N N 51
A7S 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
A7S SMILES ACDLabs 12.01 c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
A7S InChI InChI 1.03 InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
A7S InChIKey InChI 1.03 FXANTWUOZJIPKO-UHFFFAOYSA-N
A7S SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12
A7S SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12
A7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)C
A7S SMILES "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)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
A7S "SYSTEMATIC NAME" ACDLabs 12.01 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
A7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-(3-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
A7S 'Create component' 2017-07-10 RCSB
A7S 'Initial release' 2017-11-15 RCSB
A7S 'Modify synonyms' 2020-06-05 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id A7S
_pdbx_chem_comp_synonyms.name AMF1beta
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id A7S
_pdbe_chem_comp_synonyms.name AMF1beta
_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
A7S C1 C 6.897 1.158 1
A7S C2 C 6.897 2.658 2
A7S C3 C 5.598 0.408 3
A7S C4 C 8.196 0.408 4
A7S C5 C 5.598 3.408 5
A7S C6 C 4.299 2.658 6
A7S C7 C 4.299 1.158 7
A7S C8 C 17.305 -3.409 8
A7S C9 C 16.015 -2.643 9
A7S C10 C 12.093 1.158 10
A7S C11 C 12.093 -0.342 11
A7S C12 C 13.392 1.908 12
A7S C13 C 14.691 1.158 13
A7S C14 C 14.691 -0.342 14
A7S C15 C 16.032 1.960 15
A7S C16 C 13.392 -1.092 16
A7S C17 C 3.000 3.408 17
A7S C18 C 17.391 1.190 18
A7S C19 C 17.391 -0.373 19
A7S C20 C 17.288 -4.908 20
A7S F1 F 5.598 4.908 21
A7S N1 N 16.032 -1.144 22
A7S N2 N 10.794 1.908 23
A7S O1 O 10.245 -0.141 24
A7S O2 O 18.687 -1.128 25
A7S O3 O 8.745 2.458 26
A7S S S 9.495 1.158 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
A7S O3 S DOUBLE NONE 1
A7S C4 S SINGLE NONE 2
A7S C4 C1 SINGLE NONE 3
A7S C3 C1 SINGLE NONE 4
A7S C3 C7 DOUBLE NONE 5
A7S S O1 DOUBLE NONE 6
A7S S N2 SINGLE NONE 7
A7S C1 C2 DOUBLE NONE 8
A7S C7 C6 SINGLE NONE 9
A7S N2 C10 SINGLE NONE 10
A7S C2 C5 SINGLE NONE 11
A7S C6 C5 DOUBLE NONE 12
A7S C6 C17 SINGLE NONE 13
A7S C5 F1 SINGLE NONE 14
A7S C10 C12 SINGLE NONE 15
A7S C10 C11 DOUBLE NONE 16
A7S C12 C13 DOUBLE NONE 17
A7S C11 C16 SINGLE NONE 18
A7S C13 C15 SINGLE NONE 19
A7S C13 C14 SINGLE NONE 20
A7S C15 C18 SINGLE NONE 21
A7S C16 C14 DOUBLE NONE 22
A7S C18 C19 SINGLE NONE 23
A7S C14 N1 SINGLE NONE 24
A7S C19 N1 SINGLE NONE 25
A7S C19 O2 DOUBLE NONE 26
A7S N1 C9 SINGLE NONE 27
A7S C9 C8 SINGLE NONE 28
A7S 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
A7S 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
A7S amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
A7S phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
A7S 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
A7S 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
A7S C1 S1 1
A7S C2 S1 1
A7S C3 S1 1
A7S C4 S1 1
A7S C5 S1 1
A7S C6 S1 1
A7S C7 S1 1
A7S C10 S1 1
A7S C11 S1 1
A7S C12 S1 1
A7S C13 S1 1
A7S C14 S1 1
A7S C15 S1 1
A7S C16 S1 1
A7S C18 S1 1
A7S C19 S1 1
A7S N1 S1 1
A7S N2 S1 1
A7S O1 S1 1
A7S O2 S1 1
A7S O3 S1 1
A7S S S1 1
A7S N1 F1 1
A7S C19 F1 1
A7S O2 F1 1
A7S C18 F1 1
A7S C1 F2 1
A7S C3 F2 1
A7S C7 F2 1
A7S C6 F2 1
A7S C5 F2 1
A7S C2 F2 1
A7S C10 F2 2
A7S C12 F2 2
A7S C13 F2 2
A7S C14 F2 2
A7S C16 F2 2
A7S C11 F2 2
A7S C10 F3 1
A7S N2 F3 1
A7S S F3 1
A7S O3 F3 1
A7S O1 F3 1
A7S C4 F3 1
A7S C1 F3 1
A7S C3 F3 1
A7S C7 F3 1
A7S C6 F3 1
A7S C5 F3 1
A7S C2 F3 1
A7S C17 F4 1
A7S C6 F4 1
A7S C7 F4 1
A7S C3 F4 1
A7S C1 F4 1
A7S C4 F4 1
A7S S F4 1
A7S O3 F4 1
A7S O1 F4 1
A7S N2 F4 1
A7S C2 F4 1
A7S C5 F4 1
A7S F1 F4 1
#
_pdbe_chem_comp_rdkit_properties.comp_id A7S
_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 2.573
_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 1.836
_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
A7S UniChem SureChEMBL SCHEMBL20344751
A7S UniChem PubChem 131800979
#
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
A7S C1 -2.768 0.248 -1.510 ETKDGv3 1
A7S C2 -3.508 0.515 -0.420 ETKDGv3 2
A7S C3 -1.719 -0.799 -1.435 ETKDGv3 3
A7S C4 -2.965 1.023 -2.787 ETKDGv3 4
A7S C5 -3.239 -0.182 0.856 ETKDGv3 5
A7S C6 -2.263 -1.106 0.931 ETKDGv3 6
A7S C7 -1.472 -1.428 -0.281 ETKDGv3 7
A7S C8 2.208 -1.599 2.567 ETKDGv3 8
A7S C9 3.045 -0.563 1.808 ETKDGv3 9
A7S C10 -0.529 2.314 -0.760 ETKDGv3 10
A7S C11 -0.283 2.107 0.542 ETKDGv3 11
A7S C12 0.341 1.670 -1.772 ETKDGv3 12
A7S C13 1.305 0.814 -1.392 ETKDGv3 13
A7S C14 1.548 0.549 0.054 ETKDGv3 14
A7S C15 2.183 0.142 -2.410 ETKDGv3 15
A7S C16 0.789 1.189 0.967 ETKDGv3 16
A7S C17 -1.944 -1.778 2.234 ETKDGv3 17
A7S C18 2.491 -1.293 -1.983 ETKDGv3 18
A7S C19 3.051 -1.330 -0.589 ETKDGv3 19
A7S C20 2.654 -1.712 4.021 ETKDGv3 20
A7S F1 -3.969 0.145 1.952 ETKDGv3 21
A7S N1 2.558 -0.426 0.425 ETKDGv3 22
A7S N2 -1.670 3.093 -1.150 ETKDGv3 23
A7S O1 -3.878 3.525 -2.515 ETKDGv3 24
A7S O2 3.918 -2.201 -0.304 ETKDGv3 25
A7S O3 -1.815 3.257 -3.790 ETKDGv3 26
A7S S -2.582 2.769 -2.593 ETKDGv3 27
A7S H1 -4.279 1.275 -0.452 ETKDGv3 28
A7S H2 -1.126 -1.040 -2.309 ETKDGv3 29
A7S H3 -4.018 0.916 -3.122 ETKDGv3 30
A7S H4 -2.320 0.609 -3.590 ETKDGv3 31
A7S H5 -0.684 -2.169 -0.236 ETKDGv3 32
A7S H6 1.135 -1.314 2.540 ETKDGv3 33
A7S H7 2.313 -2.591 2.077 ETKDGv3 34
A7S H8 3.027 0.418 2.328 ETKDGv3 35
A7S H9 4.112 -0.878 1.808 ETKDGv3 36
A7S H10 -0.916 2.557 1.297 ETKDGv3 37
A7S H11 0.184 1.873 -2.822 ETKDGv3 38
A7S H12 3.130 0.716 -2.504 ETKDGv3 39
A7S H13 1.691 0.117 -3.407 ETKDGv3 40
A7S H14 0.899 1.013 2.027 ETKDGv3 41
A7S H15 -1.207 -2.596 2.091 ETKDGv3 42
A7S H16 -2.866 -2.214 2.674 ETKDGv3 43
A7S H17 -1.516 -1.035 2.940 ETKDGv3 44
A7S H18 1.560 -1.900 -2.011 ETKDGv3 45
A7S H19 3.218 -1.737 -2.697 ETKDGv3 46
A7S H20 2.034 -2.473 4.541 ETKDGv3 47
A7S H21 3.719 -2.023 4.075 ETKDGv3 48
A7S H22 2.528 -0.738 4.540 ETKDGv3 49
A7S H23 -2.105 3.739 -0.454 ETKDGv3 50
#