data_A1C
#
_chem_comp.id A1C
_chem_comp.name 1-(3-chloro-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 Cl N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2017-05-16
_chem_comp.pdbx_modified_date 2017-11-10
_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 406.926
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code A1C
_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 5VT7
_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
A1C C1 C1 C 0 1 Y N N N N N -18.881 -13.040 10.801 2.908 -0.301 0.361 C1 A1C 1
A1C C2 C2 C 0 1 Y N N N N N -18.704 -11.693 11.366 4.116 0.268 0.715 C2 A1C 2
A1C C3 C3 C 0 1 Y N N N N N -20.120 -13.594 10.596 2.857 -1.622 -0.043 C3 A1C 3
A1C C4 C4 C 0 1 N N N N N N -17.539 -13.803 10.375 1.643 0.517 0.421 C4 A1C 4
A1C C5 C5 C 0 1 Y N N N N N -19.800 -10.979 11.741 5.276 -0.484 0.664 C5 A1C 5
A1C C6 C6 C 0 1 Y N N N N N -21.021 -11.562 11.557 5.225 -1.807 0.260 C6 A1C 6
A1C C7 C7 C 0 1 Y N N N N N -21.202 -12.808 10.993 4.016 -2.375 -0.093 C7 A1C 7
A1C C8 C8 C 0 1 N N N N N N -18.642 -11.939 17.542 -4.852 -2.640 -0.374 C8 A1C 8
A1C C9 C9 C 0 1 N N N N N N -18.902 -13.495 17.462 -5.368 -1.256 -0.771 C9 A1C 9
A1C C10 C10 C 0 1 Y N N N N N -19.135 -15.611 13.006 -1.207 1.625 -0.672 C10 A1C 10
A1C C11 C11 C 0 1 Y N N N N N -18.139 -15.464 13.973 -1.903 0.981 -1.688 C11 A1C 11
A1C C12 C12 C 0 1 Y N N N N N -20.488 -15.217 13.316 -1.721 1.643 0.618 C12 A1C 12
A1C C13 C13 C 0 1 Y N N N N N -20.808 -14.686 14.547 -2.923 1.021 0.890 C13 A1C 13
A1C C14 C14 C 0 1 Y N N N N N -19.811 -14.502 15.509 -3.618 0.378 -0.125 C14 A1C 14
A1C C15 C15 C 0 1 N N N N N N -22.243 -14.237 14.843 -3.483 1.038 2.289 C15 A1C 15
A1C C16 C16 C 0 1 Y N N N N N -18.457 -14.915 15.221 -3.105 0.359 -1.415 C16 A1C 16
A1C C17 C17 C 0 1 N N N N N N -22.247 -10.836 11.969 6.488 -2.627 0.205 C17 A1C 17
A1C C18 C18 C 0 1 N N N N N N -22.163 -12.906 15.515 -5.010 1.097 2.228 C18 A1C 18
A1C C19 C19 C 0 1 N N N N N N -21.265 -12.965 16.739 -5.525 0.057 1.270 C19 A1C 19
A1C C20 C20 C 0 1 N N N N N N -17.673 -11.646 18.742 -5.406 -3.688 -1.342 C20 A1C 20
A1C CL CL1 CL 0 0 N N N N N N -19.603 -9.358 12.449 6.795 0.230 1.108 CL A1C 21
A1C N1 N1 N 0 1 N N N N N N -20.166 -13.957 16.834 -4.838 -0.253 0.155 N1 A1C 22
A1C N2 N2 N 0 1 N N N N N N -18.910 -16.184 11.654 0.014 2.250 -0.948 N2 A1C 23
A1C O1 O1 O 0 1 N N N N N N -16.332 -16.045 11.320 2.401 2.294 -1.419 O1 A1C 24
A1C O2 O2 O 0 1 N N N N N N -21.508 -12.230 17.697 -6.572 -0.508 1.505 O2 A1C 25
A1C O3 O3 O 0 1 N N N N N N -17.767 -16.251 9.350 1.006 0.392 -2.167 O3 A1C 26
A1C S S1 S 0 1 N N N N N N -17.626 -15.619 10.708 1.378 1.339 -1.174 S A1C 27
A1C H1 H1 H 0 1 N N N N N N -17.715 -11.275 11.482 4.156 1.301 1.030 H1 A1C 28
A1C H2 H2 H 0 1 N N N N N N -20.249 -14.572 10.157 1.912 -2.066 -0.320 H2 A1C 29
A1C H3 H3 H 0 1 N N N N N N -16.697 -13.380 10.942 0.798 -0.136 0.639 H3 A1C 30
A1C H4 H4 H 0 1 N N N N N N -17.371 -13.649 9.299 1.734 1.268 1.206 H4 A1C 31
A1C H5 H5 H 0 1 N N N N N N -22.205 -13.184 10.856 3.976 -3.407 -0.408 H5 A1C 32
A1C H6 H6 H 0 1 N N N N N N -18.183 -11.593 16.604 -3.763 -2.648 -0.415 H6 A1C 33
A1C H7 H7 H 0 1 N N N N N N -19.595 -11.413 17.700 -5.179 -2.873 0.639 H7 A1C 34
A1C H8 H8 H 0 1 N N N N N N -18.887 -13.883 18.491 -5.041 -1.023 -1.785 H8 A1C 35
A1C H9 H9 H 0 1 N N N N N N -18.072 -13.937 16.891 -6.457 -1.248 -0.731 H9 A1C 36
A1C H10 H10 H 0 1 N N N N N N -17.126 -15.773 13.759 -1.503 0.967 -2.691 H10 A1C 37
A1C H11 H11 H 0 1 N N N N N N -21.261 -15.340 12.572 -1.180 2.143 1.408 H11 A1C 38
A1C H12 H12 H 0 1 N N N N N N -22.812 -14.151 13.905 -3.176 0.134 2.814 H12 A1C 39
A1C H13 H13 H 0 1 N N N N N N -22.736 -14.964 15.505 -3.107 1.912 2.820 H13 A1C 40
A1C H14 H14 H 0 1 N N N N N N -17.688 -14.800 15.970 -3.645 -0.141 -2.204 H14 A1C 41
A1C H15 H15 H 0 1 N N N N N N -22.490 -11.088 13.012 6.645 -3.117 1.166 H15 A1C 42
A1C H16 H16 H 0 1 N N N N N N -22.078 -9.753 11.883 6.397 -3.381 -0.577 H16 A1C 43
A1C H17 H17 H 0 1 N N N N N N -23.083 -11.129 11.317 7.334 -1.977 -0.014 H17 A1C 44
A1C H18 H18 H 0 1 N N N N N N -21.757 -12.169 14.806 -5.419 0.910 3.220 H18 A1C 45
A1C H19 H19 H 0 1 N N N N N N -23.173 -12.598 15.825 -5.320 2.086 1.890 H19 A1C 46
A1C H20 H20 H 0 1 N N N N N N -17.485 -10.564 18.807 -6.495 -3.681 -1.301 H20 A1C 47
A1C H21 H21 H 0 1 N N N N N N -18.133 -11.995 19.678 -5.078 -3.455 -2.355 H21 A1C 48
A1C H22 H22 H 0 1 N N N N N N -16.721 -12.174 18.582 -5.038 -4.674 -1.059 H22 A1C 49
A1C H23 H23 H 0 1 N N N N N N -19.747 -16.028 11.130 0.061 3.217 -1.006 H23 A1C 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
A1C O3 S DOUB N N 1
A1C C4 S SING N N 2
A1C C4 C1 SING N N 3
A1C C3 C1 DOUB Y N 4
A1C C3 C7 SING Y N 5
A1C S O1 DOUB N N 6
A1C S N2 SING N N 7
A1C C1 C2 SING Y N 8
A1C C7 C6 DOUB Y N 9
A1C C2 C5 DOUB Y N 10
A1C C6 C5 SING Y N 11
A1C C6 C17 SING N N 12
A1C N2 C10 SING N N 13
A1C C5 CL SING N N 14
A1C C10 C12 DOUB Y N 15
A1C C10 C11 SING Y N 16
A1C C12 C13 SING Y N 17
A1C C11 C16 DOUB Y N 18
A1C C13 C15 SING N N 19
A1C C13 C14 DOUB Y N 20
A1C C15 C18 SING N N 21
A1C C16 C14 SING Y N 22
A1C C14 N1 SING N N 23
A1C C18 C19 SING N N 24
A1C C19 N1 SING N N 25
A1C C19 O2 DOUB N N 26
A1C N1 C9 SING N N 27
A1C C9 C8 SING N N 28
A1C C8 C20 SING N N 29
A1C C2 H1 SING N N 30
A1C C3 H2 SING N N 31
A1C C4 H3 SING N N 32
A1C C4 H4 SING N N 33
A1C C7 H5 SING N N 34
A1C C8 H6 SING N N 35
A1C C8 H7 SING N N 36
A1C C9 H8 SING N N 37
A1C C9 H9 SING N N 38
A1C C11 H10 SING N N 39
A1C C12 H11 SING N N 40
A1C C15 H12 SING N N 41
A1C C15 H13 SING N N 42
A1C C16 H14 SING N N 43
A1C C17 H15 SING N N 44
A1C C17 H16 SING N N 45
A1C C17 H17 SING N N 46
A1C C18 H18 SING N N 47
A1C C18 H19 SING N N 48
A1C C20 H20 SING N N 49
A1C C20 H21 SING N N 50
A1C C20 H22 SING N N 51
A1C 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
A1C SMILES ACDLabs 12.01 c1(cc(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
A1C InChI InChI 1.03 InChI=1S/C20H23ClN2O3S/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
A1C InChIKey InChI 1.03 DWKDMDLAHXJIMH-UHFFFAOYSA-N
A1C SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
A1C SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
A1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C
A1C SMILES "OpenEye OEToolkits" 2.0.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)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
A1C "SYSTEMATIC NAME" ACDLabs 12.01 1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
A1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-(3-chloranyl-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
A1C 'Create component' 2017-05-16 RCSB
A1C 'Initial release' 2017-11-15 RCSB
#
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
A1C C1 C 6.897 1.158 1
A1C C2 C 6.897 2.658 2
A1C C3 C 5.598 0.408 3
A1C C4 C 8.196 0.408 4
A1C C5 C 5.598 3.408 5
A1C C6 C 4.299 2.658 6
A1C C7 C 4.299 1.158 7
A1C C8 C 17.305 -3.409 8
A1C C9 C 16.015 -2.643 9
A1C C10 C 12.093 1.158 10
A1C C11 C 12.093 -0.342 11
A1C C12 C 13.392 1.908 12
A1C C13 C 14.691 1.158 13
A1C C14 C 14.691 -0.342 14
A1C C15 C 16.032 1.960 15
A1C C16 C 13.392 -1.092 16
A1C C17 C 3.000 3.408 17
A1C C18 C 17.391 1.190 18
A1C C19 C 17.391 -0.373 19
A1C C20 C 17.288 -4.908 20
A1C CL Cl 5.598 4.908 21
A1C N1 N 16.032 -1.144 22
A1C N2 N 10.794 1.908 23
A1C O1 O 10.245 -0.141 24
A1C O2 O 18.687 -1.128 25
A1C O3 O 8.745 2.458 26
A1C 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
A1C O3 S DOUBLE NONE 1
A1C C4 S SINGLE NONE 2
A1C C4 C1 SINGLE NONE 3
A1C C3 C1 SINGLE NONE 4
A1C C3 C7 DOUBLE NONE 5
A1C S O1 DOUBLE NONE 6
A1C S N2 SINGLE NONE 7
A1C C1 C2 DOUBLE NONE 8
A1C C7 C6 SINGLE NONE 9
A1C C2 C5 SINGLE NONE 10
A1C C6 C5 DOUBLE NONE 11
A1C C6 C17 SINGLE NONE 12
A1C N2 C10 SINGLE NONE 13
A1C C5 CL SINGLE NONE 14
A1C C10 C12 SINGLE NONE 15
A1C C10 C11 DOUBLE NONE 16
A1C C12 C13 DOUBLE NONE 17
A1C C11 C16 SINGLE NONE 18
A1C C13 C15 SINGLE NONE 19
A1C C13 C14 SINGLE NONE 20
A1C C15 C18 SINGLE NONE 21
A1C C16 C14 DOUBLE NONE 22
A1C C14 N1 SINGLE NONE 23
A1C C18 C19 SINGLE NONE 24
A1C C19 N1 SINGLE NONE 25
A1C C19 O2 DOUBLE NONE 26
A1C N1 C9 SINGLE NONE 27
A1C C9 C8 SINGLE NONE 28
A1C 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
A1C 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
A1C amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
A1C phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
A1C 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
A1C C1 S1 1
A1C C2 S1 1
A1C C3 S1 1
A1C C4 S1 1
A1C C5 S1 1
A1C C6 S1 1
A1C C7 S1 1
A1C C10 S1 1
A1C C11 S1 1
A1C C12 S1 1
A1C C13 S1 1
A1C C14 S1 1
A1C C15 S1 1
A1C C16 S1 1
A1C C18 S1 1
A1C C19 S1 1
A1C N1 S1 1
A1C N2 S1 1
A1C O1 S1 1
A1C O2 S1 1
A1C O3 S1 1
A1C S S1 1
A1C N1 F1 1
A1C C19 F1 1
A1C O2 F1 1
A1C C18 F1 1
A1C C1 F2 1
A1C C3 F2 1
A1C C7 F2 1
A1C C6 F2 1
A1C C5 F2 1
A1C C2 F2 1
A1C C10 F2 2
A1C C12 F2 2
A1C C13 F2 2
A1C C14 F2 2
A1C C16 F2 2
A1C C11 F2 2
A1C C10 F3 1
A1C N2 F3 1
A1C S F3 1
A1C O3 F3 1
A1C O1 F3 1
A1C C4 F3 1
A1C C1 F3 1
A1C C3 F3 1
A1C C7 F3 1
A1C C6 F3 1
A1C C5 F3 1
A1C C2 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id A1C
_pdbe_chem_comp_rdkit_properties.exactmw 406.112
_pdbe_chem_comp_rdkit_properties.amw 406.935
_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 197.310
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.354
_pdbe_chem_comp_rdkit_properties.CrippenMR 107.397
_pdbe_chem_comp_rdkit_properties.chi0v 14.478
_pdbe_chem_comp_rdkit_properties.chi1v 8.576
_pdbe_chem_comp_rdkit_properties.chi2v 4.046
_pdbe_chem_comp_rdkit_properties.chi3v 4.046
_pdbe_chem_comp_rdkit_properties.chi4v 2.715
_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 -2.050
_pdbe_chem_comp_rdkit_properties.kappa1 5.736
_pdbe_chem_comp_rdkit_properties.kappa2 7.904
_pdbe_chem_comp_rdkit_properties.kappa3 4.625
_pdbe_chem_comp_rdkit_properties.Phi 1.679
#
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
A1C UniChem SureChEMBL SCHEMBL20344770
A1C UniChem PubChem 131800983
#
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
A1C C1 2.307 -1.880 -0.560 ETKDGv3 1
A1C C2 3.316 -1.045 -0.258 ETKDGv3 2
A1C C3 1.133 -1.359 -1.302 ETKDGv3 3
A1C C4 2.345 -3.324 -0.132 ETKDGv3 4
A1C C5 3.234 0.391 -0.608 ETKDGv3 5
A1C C6 2.149 0.869 -1.254 ETKDGv3 6
A1C C7 1.054 -0.062 -1.619 ETKDGv3 7
A1C C8 -1.609 3.357 -0.230 ETKDGv3 8
A1C C9 -2.530 2.575 0.721 ETKDGv3 9
A1C C10 0.765 -1.283 2.112 ETKDGv3 10
A1C C11 0.779 0.047 2.283 ETKDGv3 11
A1C C12 -0.413 -1.917 1.477 ETKDGv3 12
A1C C13 -1.406 -1.161 0.979 ETKDGv3 13
A1C C14 -1.362 0.324 1.113 ETKDGv3 14
A1C C15 -2.606 -1.805 0.342 ETKDGv3 15
A1C C16 -0.324 0.881 1.772 ETKDGv3 16
A1C C17 2.022 2.325 -1.603 ETKDGv3 17
A1C C18 -3.122 -0.953 -0.815 ETKDGv3 18
A1C C19 -3.364 0.457 -0.364 ETKDGv3 19
A1C C20 -2.012 3.207 -1.695 ETKDGv3 20
A1C CL 4.568 1.436 -0.130 ETKDGv3 21
A1C N1 -2.420 1.118 0.510 ETKDGv3 22
A1C N2 1.915 -2.057 2.485 ETKDGv3 23
A1C O1 1.476 -4.636 2.069 ETKDGv3 24
A1C O2 -4.374 1.072 -0.805 ETKDGv3 25
A1C O3 3.789 -3.855 2.059 ETKDGv3 26
A1C S 2.383 -3.510 1.656 ETKDGv3 27
A1C H1 4.183 -1.409 0.279 ETKDGv3 28
A1C H2 0.320 -2.022 -1.570 ETKDGv3 29
A1C H3 3.242 -3.812 -0.569 ETKDGv3 30
A1C H4 1.454 -3.862 -0.521 ETKDGv3 31
A1C H5 0.177 0.303 -2.140 ETKDGv3 32
A1C H6 -0.558 3.025 -0.112 ETKDGv3 33
A1C H7 -1.655 4.434 0.040 ETKDGv3 34
A1C H8 -2.285 2.828 1.773 ETKDGv3 35
A1C H9 -3.578 2.919 0.584 ETKDGv3 36
A1C H10 1.633 0.532 2.739 ETKDGv3 37
A1C H11 -0.464 -2.994 1.399 ETKDGv3 38
A1C H12 -2.354 -2.816 -0.050 ETKDGv3 39
A1C H13 -3.403 -1.919 1.108 ETKDGv3 40
A1C H14 -0.235 1.948 1.908 ETKDGv3 41
A1C H15 2.015 2.935 -0.675 ETKDGv3 42
A1C H16 1.081 2.524 -2.158 ETKDGv3 43
A1C H17 2.873 2.637 -2.244 ETKDGv3 44
A1C H18 -2.374 -0.944 -1.637 ETKDGv3 45
A1C H19 -4.063 -1.398 -1.204 ETKDGv3 46
A1C H20 -3.075 3.496 -1.838 ETKDGv3 47
A1C H21 -1.862 2.160 -2.034 ETKDGv3 48
A1C H22 -1.378 3.868 -2.322 ETKDGv3 49
A1C H23 2.615 -1.643 3.141 ETKDGv3 50
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