data_7V3 # _chem_comp.id 7V3 _chem_comp.name "(S)-(4-chlorophenyl)-phenyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2018-01-12 _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 217.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7V3 _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 5WWV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.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 7V3 C7 C1 C 0 1 N N S 0.399 -24.391 10.124 -1.110 1.374 0.567 C7 7V3 1 7V3 C4B C2 C 0 1 Y N N 2.386 -23.770 14.034 -4.013 -1.609 -0.394 C4B 7V3 2 7V3 C5B C3 C 0 1 Y N N 1.056 -24.171 13.946 -3.410 -0.881 -1.403 C5B 7V3 3 7V3 C3B C4 C 0 1 Y N N 3.095 -23.578 12.857 -3.682 -1.367 0.926 C3B 7V3 4 7V3 C6B C5 C 0 1 Y N N 0.450 -24.375 12.690 -2.470 0.084 -1.092 C6B 7V3 5 7V3 C2B C6 C 0 1 Y N N 2.486 -23.786 11.598 -2.742 -0.402 1.237 C2B 7V3 6 7V3 C1B C7 C 0 1 Y N N 1.145 -24.201 11.478 -2.134 0.322 0.228 C1B 7V3 7 7V3 C4A C8 C 0 1 Y N N 2.519 -22.986 6.733 2.812 -0.217 -0.016 C4A 7V3 8 7V3 C5A C9 C 0 1 Y N N 2.251 -24.332 6.867 2.080 0.234 -1.100 C5A 7V3 9 7V3 C1A C10 C 0 1 Y N N 1.156 -23.921 8.957 0.273 0.812 0.361 C1A 7V3 10 7V3 C2A C11 C 0 1 Y N N 1.449 -22.583 8.777 1.005 0.362 1.445 C2A 7V3 11 7V3 C3A C12 C 0 1 Y N N 2.120 -22.112 7.682 2.273 -0.152 1.257 C3A 7V3 12 7V3 N N1 N 0 1 N N N -0.222 -25.709 9.919 -1.299 2.541 -0.305 N 7V3 13 7V3 CL CL1 CL 0 0 N N N 3.366 -22.415 5.341 4.403 -0.870 -0.254 CL 7V3 14 7V3 C6A C13 C 0 1 Y N N 1.563 -24.782 7.980 0.811 0.748 -0.911 C6A 7V3 15 7V3 H1 H1 H 0 1 N N N -0.451 -23.697 10.197 -1.229 1.674 1.608 H1 7V3 16 7V3 H2 H2 H 0 1 N N N 2.854 -23.612 14.994 -4.747 -2.364 -0.637 H2 7V3 17 7V3 H3 H3 H 0 1 N N N 0.483 -24.327 14.848 -3.672 -1.068 -2.434 H3 7V3 18 7V3 H4 H4 H 0 1 N N N 4.128 -23.265 12.903 -4.157 -1.932 1.714 H4 7V3 19 7V3 H5 H5 H 0 1 N N N -0.587 -24.676 12.656 -1.999 0.652 -1.880 H5 7V3 20 7V3 H6 H6 H 0 1 N N N 3.066 -23.622 10.702 -2.483 -0.213 2.268 H6 7V3 21 7V3 H7 H7 H 0 1 N N N 2.576 -25.030 6.109 2.500 0.184 -2.094 H7 7V3 22 7V3 H8 H8 H 0 1 N N N 1.135 -21.879 9.533 0.584 0.413 2.438 H8 7V3 23 7V3 H9 H9 H 0 1 N N N 2.328 -21.057 7.578 2.845 -0.504 2.103 H9 7V3 24 7V3 H10 H10 H 0 1 N N N -0.721 -25.975 10.744 -0.666 3.286 -0.055 H10 7V3 25 7V3 H11 H11 H 0 1 N N N -0.855 -25.662 9.147 -1.194 2.287 -1.276 H11 7V3 26 7V3 H13 H13 H 0 1 N N N 1.344 -25.835 8.077 0.240 1.101 -1.757 H13 7V3 27 # 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 7V3 CL C4A SING N N 1 7V3 C4A C5A DOUB Y N 2 7V3 C4A C3A SING Y N 3 7V3 C5A C6A SING Y N 4 7V3 C3A C2A DOUB Y N 5 7V3 C6A C1A DOUB Y N 6 7V3 C2A C1A SING Y N 7 7V3 C1A C7 SING N N 8 7V3 N C7 SING N N 9 7V3 C7 C1B SING N N 10 7V3 C1B C2B DOUB Y N 11 7V3 C1B C6B SING Y N 12 7V3 C2B C3B SING Y N 13 7V3 C6B C5B DOUB Y N 14 7V3 C3B C4B DOUB Y N 15 7V3 C5B C4B SING Y N 16 7V3 C7 H1 SING N N 17 7V3 C4B H2 SING N N 18 7V3 C5B H3 SING N N 19 7V3 C3B H4 SING N N 20 7V3 C6B H5 SING N N 21 7V3 C2B H6 SING N N 22 7V3 C5A H7 SING N N 23 7V3 C2A H8 SING N N 24 7V3 C3A H9 SING N N 25 7V3 N H10 SING N N 26 7V3 N H11 SING N N 27 7V3 C6A H13 SING N N 28 # 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 7V3 InChI InChI 1.03 "InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1" 7V3 InChIKey InChI 1.03 XAFODXGEQUOEKN-ZDUSSCGKSA-N 7V3 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](c1ccccc1)c2ccc(Cl)cc2" 7V3 SMILES CACTVS 3.385 "N[CH](c1ccccc1)c2ccc(Cl)cc2" 7V3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N" 7V3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(c2ccc(cc2)Cl)N" # 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 7V3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{S})-(4-chlorophenyl)-phenyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7V3 "Create component" 2017-01-12 PDBJ 7V3 "Initial release" 2018-01-17 RCSB #