data_AF0
#
_chem_comp.id AF0
_chem_comp.name
N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C20 H20 F4 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms AMF4
_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 444.443
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code AF0
_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 5VSR
_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
AF0 C1 C1 C 0 1 Y N N N N N -18.570 -12.098 10.581 2.772 0.043 0.446 C1 AF0 1
AF0 C2 C2 C 0 1 Y N N N N N -17.994 -10.881 10.994 2.794 -1.310 0.157 C2 AF0 2
AF0 C3 C3 C 0 1 Y N N N N N -19.939 -12.318 10.761 3.946 0.702 0.764 C3 AF0 3
AF0 C4 C4 C 0 1 N N N N N N -17.690 -13.155 9.871 1.469 0.800 0.409 C4 AF0 4
AF0 C5 C5 C 0 1 Y N N N N N -18.785 -9.917 11.610 3.993 -2.005 0.186 C5 AF0 5
AF0 C6 C6 C 0 1 Y N N N N N -20.138 -10.153 11.801 5.168 -1.346 0.504 C6 AF0 6
AF0 C7 C7 C 0 1 Y N N N N N -20.727 -11.344 11.383 5.145 0.007 0.793 C7 AF0 7
AF0 C8 C8 C 0 1 N N N N N N -17.962 -11.091 17.511 -4.880 -2.685 -0.163 C8 AF0 8
AF0 C9 C9 C 0 1 N N N N N N -18.300 -12.598 17.620 -5.444 -1.367 -0.698 C9 AF0 9
AF0 C10 C10 C 0 1 Y N N N N N -18.674 -14.746 13.096 -1.405 1.680 -0.822 C10 AF0 10
AF0 C11 C11 C 0 1 Y N N N N N -17.645 -14.597 14.027 -2.057 0.914 -1.780 C11 AF0 11
AF0 C12 C12 C 0 1 Y N N N N N -19.967 -14.354 13.425 -1.940 1.799 0.454 C12 AF0 12
AF0 C13 C13 C 0 1 Y N N N N N -20.238 -13.795 14.671 -3.120 1.157 0.770 C13 AF0 13
AF0 C14 C14 C 0 1 Y N N N N N -19.225 -13.617 15.604 -3.773 0.391 -0.188 C14 AF0 14
AF0 C15 C15 C 0 1 N N N N N N -21.674 -13.350 15.002 -3.704 1.283 2.153 C15 AF0 15
AF0 C16 C16 C 0 1 Y N N N N N -17.922 -14.031 15.280 -3.237 0.272 -1.464 C16 AF0 16
AF0 C17 C17 C 0 1 N N N N N N -20.971 -9.055 12.484 6.471 -2.102 0.537 C17 AF0 17
AF0 C18 C18 C 0 1 N N N N N N -21.577 -11.962 15.651 -5.231 1.273 2.067 C18 AF0 18
AF0 C19 C19 C 0 1 N N N N N N -20.656 -12.039 16.882 -5.688 0.126 1.206 C19 AF0 19
AF0 C20 C20 C 0 1 N N N N N N -17.312 -10.622 18.834 -5.375 -3.842 -1.033 C20 AF0 20
AF0 F1 F1 F 0 1 N N N N N N -18.251 -8.750 12.027 4.015 -3.327 -0.095 F1 AF0 21
AF0 F2 F2 F 0 1 N N N N N N -16.679 -10.644 10.815 1.647 -1.953 -0.153 F2 AF0 22
AF0 F3 F3 F 0 1 N N N N N N -20.496 -13.476 10.356 3.924 2.023 1.046 F3 AF0 23
AF0 F4 F4 F 0 1 N N N N N N -22.044 -11.554 11.577 6.292 0.651 1.102 F4 AF0 24
AF0 N1 N1 N 0 1 N N N N N N -19.545 -13.034 16.930 -4.970 -0.259 0.135 N1 AF0 25
AF0 N2 N2 N 0 1 N N N N N N -18.476 -15.350 11.763 -0.205 2.326 -1.140 N2 AF0 26
AF0 O1 O1 O 0 1 N N N N N N -16.005 -14.523 11.455 2.185 2.424 -1.583 O1 AF0 27
AF0 O2 O2 O 0 1 N N N N N N -20.901 -11.295 17.832 -6.715 -0.457 1.481 O2 AF0 28
AF0 O3 O3 O 0 1 N N N N N N -16.992 -15.685 9.708 0.881 0.403 -2.163 O3 AF0 29
AF0 S S1 S 0 1 N N N N N N -17.229 -14.700 10.723 1.198 1.455 -1.261 S AF0 30
AF0 H1 H1 H 0 1 N N N N N N -18.226 -13.448 8.956 0.651 0.130 0.674 H1 AF0 31
AF0 H2 H2 H 0 1 N N N N N N -16.750 -12.652 9.600 1.508 1.625 1.120 H2 AF0 32
AF0 H3 H3 H 0 1 N N N N N N -17.261 -10.930 16.679 -3.791 -2.651 -0.189 H3 AF0 33
AF0 H4 H4 H 0 1 N N N N N N -18.884 -10.519 17.330 -5.214 -2.834 0.863 H4 AF0 34
AF0 H5 H5 H 0 1 N N N N N N -18.401 -12.845 18.687 -5.110 -1.219 -1.724 H5 AF0 35
AF0 H6 H6 H 0 1 N N N N N N -17.460 -13.164 17.191 -6.534 -1.401 -0.672 H6 AF0 36
AF0 H7 H7 H 0 1 N N N N N N -16.642 -14.915 13.784 -1.641 0.821 -2.772 H7 AF0 37
AF0 H8 H8 H 0 1 N N N N N N -20.766 -14.484 12.710 -1.433 2.394 1.199 H8 AF0 38
AF0 H9 H9 H 0 1 N N N N N N -22.274 -13.295 14.082 -3.369 0.447 2.766 H9 AF0 39
AF0 H10 H10 H 0 1 N N N N N N -22.138 -14.062 15.700 -3.372 2.219 2.603 H10 AF0 40
AF0 H11 H11 H 0 1 N N N N N N -17.127 -13.912 16.002 -3.744 -0.324 -2.208 H11 AF0 41
AF0 H12 H12 H 0 1 N N N N N N -20.968 -9.215 13.572 6.934 -2.070 -0.450 H12 AF0 42
AF0 H13 H13 H 0 1 N N N N N N -20.536 -8.070 12.257 7.139 -1.645 1.266 H13 AF0 43
AF0 H14 H14 H 0 1 N N N N N N -22.005 -9.094 12.111 6.283 -3.139 0.816 H14 AF0 44
AF0 H15 H15 H 0 1 N N N N N N -21.163 -11.246 14.926 -5.649 1.164 3.068 H15 AF0 45
AF0 H16 H16 H 0 1 N N N N N N -22.579 -11.631 15.962 -5.575 2.212 1.632 H16 AF0 46
AF0 H17 H17 H 0 1 N N N N N N -17.069 -9.551 18.764 -6.465 -3.876 -1.007 H17 AF0 47
AF0 H18 H18 H 0 1 N N N N N N -18.014 -10.785 19.665 -5.041 -3.694 -2.060 H18 AF0 48
AF0 H19 H19 H 0 1 N N N N N N -16.391 -11.196 19.014 -4.973 -4.781 -0.652 H19 AF0 49
AF0 H20 H20 H 0 1 N N N N N N -19.342 -15.267 11.271 -0.196 3.284 -1.291 H20 AF0 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
AF0 O3 S DOUB N N 1
AF0 C4 C1 SING N N 2
AF0 C4 S SING N N 3
AF0 F3 C3 SING N N 4
AF0 C1 C3 DOUB Y N 5
AF0 C1 C2 SING Y N 6
AF0 S O1 DOUB N N 7
AF0 S N2 SING N N 8
AF0 C3 C7 SING Y N 9
AF0 F2 C2 SING N N 10
AF0 C2 C5 DOUB Y N 11
AF0 C7 F4 SING N N 12
AF0 C7 C6 DOUB Y N 13
AF0 C5 C6 SING Y N 14
AF0 C5 F1 SING N N 15
AF0 N2 C10 SING N N 16
AF0 C6 C17 SING N N 17
AF0 C10 C12 DOUB Y N 18
AF0 C10 C11 SING Y N 19
AF0 C12 C13 SING Y N 20
AF0 C11 C16 DOUB Y N 21
AF0 C13 C15 SING N N 22
AF0 C13 C14 DOUB Y N 23
AF0 C15 C18 SING N N 24
AF0 C16 C14 SING Y N 25
AF0 C14 N1 SING N N 26
AF0 C18 C19 SING N N 27
AF0 C19 N1 SING N N 28
AF0 C19 O2 DOUB N N 29
AF0 N1 C9 SING N N 30
AF0 C8 C9 SING N N 31
AF0 C8 C20 SING N N 32
AF0 C4 H1 SING N N 33
AF0 C4 H2 SING N N 34
AF0 C8 H3 SING N N 35
AF0 C8 H4 SING N N 36
AF0 C9 H5 SING N N 37
AF0 C9 H6 SING N N 38
AF0 C11 H7 SING N N 39
AF0 C12 H8 SING N N 40
AF0 C15 H9 SING N N 41
AF0 C15 H10 SING N N 42
AF0 C16 H11 SING N N 43
AF0 C17 H12 SING N N 44
AF0 C17 H13 SING N N 45
AF0 C17 H14 SING N N 46
AF0 C18 H15 SING N N 47
AF0 C18 H16 SING N N 48
AF0 C20 H17 SING N N 49
AF0 C20 H18 SING N N 50
AF0 C20 H19 SING N N 51
AF0 N2 H20 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
AF0 SMILES ACDLabs 12.01 c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
AF0 InChI InChI 1.03 InChI=1S/C20H20F4N2O3S/c1-3-8-26-15-6-5-13(9-12(15)4-7-16(26)27)25-30(28,29)10-14-19(23)17(21)11(2)18(22)20(14)24/h5-6,9,25H,3-4,7-8,10H2,1-2H3
AF0 InChIKey InChI 1.03 RHRMCQAKLLGSMI-UHFFFAOYSA-N
AF0 SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
AF0 SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
AF0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F
AF0 SMILES "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)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
AF0 "SYSTEMATIC NAME" ACDLabs 12.01 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
AF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)-1-[2,3,5,6-tetrakis(fluoranyl)-4-methyl-phenyl]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
AF0 'Create component' 2017-05-15 RCSB
AF0 'Initial release' 2017-11-15 RCSB
AF0 'Modify synonyms' 2021-03-01 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id AF0
_pdbx_chem_comp_synonyms.name AMF4
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id AF0
_pdbe_chem_comp_synonyms.name AMF4
_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
AF0 C1 C 6.897 1.158 1
AF0 C2 C 5.598 0.408 2
AF0 C3 C 6.897 2.658 3
AF0 C4 C 8.196 0.408 4
AF0 C5 C 4.299 1.158 5
AF0 C6 C 4.299 2.658 6
AF0 C7 C 5.598 3.408 7
AF0 C8 C 17.305 -3.409 8
AF0 C9 C 16.015 -2.643 9
AF0 C10 C 12.093 1.158 10
AF0 C11 C 12.093 -0.342 11
AF0 C12 C 13.392 1.908 12
AF0 C13 C 14.691 1.158 13
AF0 C14 C 14.691 -0.342 14
AF0 C15 C 16.032 1.960 15
AF0 C16 C 13.392 -1.092 16
AF0 C17 C 3.000 3.408 17
AF0 C18 C 17.391 1.190 18
AF0 C19 C 17.391 -0.373 19
AF0 C20 C 17.288 -4.908 20
AF0 F1 F 3.000 0.408 21
AF0 F2 F 5.598 -1.092 22
AF0 F3 F 8.196 3.408 23
AF0 F4 F 5.598 4.908 24
AF0 N1 N 16.032 -1.144 25
AF0 N2 N 10.794 1.908 26
AF0 O1 O 10.245 -0.141 27
AF0 O2 O 18.687 -1.128 28
AF0 O3 O 8.745 2.458 29
AF0 S S 9.495 1.158 30
#
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
AF0 O3 S DOUBLE NONE 1
AF0 C4 C1 SINGLE NONE 2
AF0 C4 S SINGLE NONE 3
AF0 F3 C3 SINGLE NONE 4
AF0 C1 C3 SINGLE NONE 5
AF0 C1 C2 DOUBLE NONE 6
AF0 S O1 DOUBLE NONE 7
AF0 S N2 SINGLE NONE 8
AF0 C3 C7 DOUBLE NONE 9
AF0 F2 C2 SINGLE NONE 10
AF0 C2 C5 SINGLE NONE 11
AF0 C7 F4 SINGLE NONE 12
AF0 C7 C6 SINGLE NONE 13
AF0 C5 C6 DOUBLE NONE 14
AF0 C5 F1 SINGLE NONE 15
AF0 N2 C10 SINGLE NONE 16
AF0 C6 C17 SINGLE NONE 17
AF0 C10 C12 SINGLE NONE 18
AF0 C10 C11 DOUBLE NONE 19
AF0 C12 C13 DOUBLE NONE 20
AF0 C11 C16 SINGLE NONE 21
AF0 C13 C15 SINGLE NONE 22
AF0 C13 C14 SINGLE NONE 23
AF0 C15 C18 SINGLE NONE 24
AF0 C16 C14 DOUBLE NONE 25
AF0 C14 N1 SINGLE NONE 26
AF0 C18 C19 SINGLE NONE 27
AF0 C19 N1 SINGLE NONE 28
AF0 C19 O2 DOUBLE NONE 29
AF0 N1 C9 SINGLE NONE 30
AF0 C8 C9 SINGLE NONE 31
AF0 C8 C20 SINGLE NONE 32
#
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
AF0 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
AF0 amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
AF0 phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
AF0 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
AF0 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
AF0 C1 S1 1
AF0 C2 S1 1
AF0 C3 S1 1
AF0 C4 S1 1
AF0 C5 S1 1
AF0 C6 S1 1
AF0 C7 S1 1
AF0 C10 S1 1
AF0 C11 S1 1
AF0 C12 S1 1
AF0 C13 S1 1
AF0 C14 S1 1
AF0 C15 S1 1
AF0 C16 S1 1
AF0 C18 S1 1
AF0 C19 S1 1
AF0 N1 S1 1
AF0 N2 S1 1
AF0 O1 S1 1
AF0 O2 S1 1
AF0 O3 S1 1
AF0 S S1 1
AF0 N1 F1 1
AF0 C19 F1 1
AF0 O2 F1 1
AF0 C18 F1 1
AF0 C1 F2 1
AF0 C3 F2 1
AF0 C7 F2 1
AF0 C6 F2 1
AF0 C5 F2 1
AF0 C2 F2 1
AF0 C10 F2 2
AF0 C12 F2 2
AF0 C13 F2 2
AF0 C14 F2 2
AF0 C16 F2 2
AF0 C11 F2 2
AF0 C10 F3 1
AF0 N2 F3 1
AF0 S F3 1
AF0 O3 F3 1
AF0 O1 F3 1
AF0 C4 F3 1
AF0 C1 F3 1
AF0 C3 F3 1
AF0 C7 F3 1
AF0 C6 F3 1
AF0 C5 F3 1
AF0 C2 F3 1
AF0 C17 F4 1
AF0 C6 F4 1
AF0 C7 F4 1
AF0 C3 F4 1
AF0 C1 F4 1
AF0 C4 F4 1
AF0 S F4 1
AF0 O3 F4 1
AF0 O1 F4 1
AF0 N2 F4 1
AF0 C2 F4 1
AF0 C5 F4 1
AF0 F1 F4 1
AF0 C17 F4 2
AF0 C6 F4 2
AF0 C5 F4 2
AF0 C2 F4 2
AF0 C1 F4 2
AF0 C4 F4 2
AF0 S F4 2
AF0 O3 F4 2
AF0 O1 F4 2
AF0 N2 F4 2
AF0 C3 F4 2
AF0 C7 F4 2
AF0 F4 F4 2
#
_pdbe_chem_comp_rdkit_properties.comp_id AF0
_pdbe_chem_comp_rdkit_properties.exactmw 444.113
_pdbe_chem_comp_rdkit_properties.amw 444.450
_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 30
_pdbe_chem_comp_rdkit_properties.NumAtoms 50
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10
_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 199.454
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.257
_pdbe_chem_comp_rdkit_properties.CrippenMR 102.219
_pdbe_chem_comp_rdkit_properties.chi0v 14.856
_pdbe_chem_comp_rdkit_properties.chi1v 8.765
_pdbe_chem_comp_rdkit_properties.chi2v 4.259
_pdbe_chem_comp_rdkit_properties.chi3v 4.259
_pdbe_chem_comp_rdkit_properties.chi4v 2.937
_pdbe_chem_comp_rdkit_properties.chi0n 34.039
_pdbe_chem_comp_rdkit_properties.chi1n 17.272
_pdbe_chem_comp_rdkit_properties.chi2n 3.374
_pdbe_chem_comp_rdkit_properties.chi3n 3.374
_pdbe_chem_comp_rdkit_properties.chi4n 2.123
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.620
_pdbe_chem_comp_rdkit_properties.kappa1 7.814
_pdbe_chem_comp_rdkit_properties.kappa2 8.251
_pdbe_chem_comp_rdkit_properties.kappa3 4.138
_pdbe_chem_comp_rdkit_properties.Phi 2.149
#
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
AF0 UniChem SureChEMBL SCHEMBL20344739
AF0 UniChem PubChem 131800982
#
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
AF0 C1 4.133 0.169 0.129 ETKDGv3 1
AF0 C2 3.961 1.307 0.828 ETKDGv3 2
AF0 C3 5.507 -0.355 -0.078 ETKDGv3 3
AF0 C4 2.950 -0.609 -0.384 ETKDGv3 4
AF0 C5 5.129 2.043 1.357 ETKDGv3 5
AF0 C6 6.376 1.587 1.140 ETKDGv3 6
AF0 C7 6.565 0.313 0.400 ETKDGv3 7
AF0 C8 -4.797 1.914 0.508 ETKDGv3 8
AF0 C9 -4.290 1.407 -0.847 ETKDGv3 9
AF0 C10 -0.305 -1.900 0.037 ETKDGv3 10
AF0 C11 -0.519 -0.616 0.379 ETKDGv3 11
AF0 C12 -1.397 -2.660 -0.612 ETKDGv3 12
AF0 C13 -2.586 -2.083 -0.855 ETKDGv3 13
AF0 C14 -2.807 -0.651 -0.512 ETKDGv3 14
AF0 C15 -3.684 -2.842 -1.547 ETKDGv3 15
AF0 C16 -1.814 0.032 0.092 ETKDGv3 16
AF0 C17 7.564 2.314 1.705 ETKDGv3 17
AF0 C18 -5.053 -2.416 -1.016 ETKDGv3 18
AF0 C19 -5.214 -0.923 -1.083 ETKDGv3 19
AF0 C20 -4.957 3.431 0.506 ETKDGv3 20
AF0 F1 4.921 3.182 2.067 ETKDGv3 21
AF0 F2 2.716 1.794 1.068 ETKDGv3 22
AF0 F3 5.699 -1.520 -0.748 ETKDGv3 23
AF0 F4 7.813 -0.188 0.209 ETKDGv3 24
AF0 N1 -4.094 -0.052 -0.810 ETKDGv3 25
AF0 N2 0.944 -2.568 0.295 ETKDGv3 26
AF0 O1 3.460 -2.821 1.041 ETKDGv3 27
AF0 O2 -6.354 -0.443 -1.328 ETKDGv3 28
AF0 O3 2.136 -1.101 2.159 ETKDGv3 29
AF0 S 2.392 -1.782 0.844 ETKDGv3 30
AF0 H1 3.225 -1.162 -1.307 ETKDGv3 31
AF0 H2 2.119 0.074 -0.656 ETKDGv3 32
AF0 H3 -5.780 1.447 0.734 ETKDGv3 33
AF0 H4 -4.086 1.627 1.312 ETKDGv3 34
AF0 H5 -3.347 1.921 -1.130 ETKDGv3 35
AF0 H6 -5.023 1.672 -1.639 ETKDGv3 36
AF0 H7 0.238 -0.025 0.870 ETKDGv3 37
AF0 H8 -1.227 -3.693 -0.892 ETKDGv3 38
AF0 H9 -3.569 -3.938 -1.391 ETKDGv3 39
AF0 H10 -3.628 -2.640 -2.639 ETKDGv3 40
AF0 H11 -1.936 1.061 0.397 ETKDGv3 41
AF0 H12 7.438 3.412 1.598 ETKDGv3 42
AF0 H13 8.495 2.029 1.173 ETKDGv3 43
AF0 H14 7.674 2.062 2.781 ETKDGv3 44
AF0 H15 -5.847 -2.911 -1.616 ETKDGv3 45
AF0 H16 -5.162 -2.741 0.041 ETKDGv3 46
AF0 H17 -5.685 3.741 -0.274 ETKDGv3 47
AF0 H18 -3.979 3.921 0.311 ETKDGv3 48
AF0 H19 -5.331 3.767 1.495 ETKDGv3 49
AF0 H20 1.017 -3.587 0.080 ETKDGv3 50
#