data_S4V # _chem_comp.id S4V _chem_comp.name "~{N}2-pyridin-2-ylbenzene-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 185.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S4V _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 5RB1 _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.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 S4V N1 N1 N 0 1 N N N -27.904 100.404 135.424 -0.107 1.036 0.294 N1 S4V 1 S4V C4 C1 C 0 1 Y N N -26.608 99.711 133.416 2.267 0.821 -0.133 C4 S4V 2 S4V C5 C2 C 0 1 Y N N -26.256 99.954 132.111 3.399 0.027 -0.237 C5 S4V 3 S4V C6 C3 C 0 1 Y N N -27.674 101.094 136.606 -1.364 0.470 0.110 C6 S4V 4 S4V C7 C4 C 0 1 Y N N -26.816 102.229 136.582 -2.504 1.232 0.341 C7 S4V 5 S4V C8 C5 C 0 1 Y N N -26.622 102.932 137.760 -3.748 0.656 0.154 C8 S4V 6 S4V C10 C6 C 0 1 Y N N -28.083 101.396 138.889 -2.637 -1.366 -0.472 C10 S4V 7 S4V N N2 N 0 1 N N N -26.180 98.538 134.025 2.353 2.199 -0.359 N S4V 8 S4V C C7 C 0 1 Y N N -26.695 101.102 131.484 3.312 -1.335 -0.013 C S4V 9 S4V C1 C8 C 0 1 Y N N -27.496 102.037 132.141 2.097 -1.909 0.314 C1 S4V 10 S4V C2 C9 C 0 1 Y N N -27.875 101.833 133.437 0.964 -1.125 0.420 C2 S4V 11 S4V C3 C10 C 0 1 Y N N -27.449 100.679 134.103 1.041 0.240 0.192 C3 S4V 12 S4V C9 C11 C 0 1 Y N N -27.252 102.530 138.914 -3.809 -0.668 -0.261 C9 S4V 13 S4V N2 N3 N 0 1 Y N N -28.317 100.650 137.760 -1.464 -0.789 -0.289 N2 S4V 14 S4V H1 H1 H 0 1 N N N -28.477 99.589 135.514 -0.026 1.982 0.489 H1 S4V 15 S4V H2 H2 H 0 1 N N N -25.637 99.248 131.577 4.350 0.472 -0.493 H2 S4V 16 S4V H3 H3 H 0 1 N N N -26.328 102.535 135.668 -2.420 2.259 0.663 H3 S4V 17 S4V H4 H4 H 0 1 N N N -25.975 103.797 137.772 -4.651 1.223 0.326 H4 S4V 18 S4V H5 H5 H 0 1 N N N -28.564 101.095 139.808 -2.680 -2.396 -0.793 H5 S4V 19 S4V H6 H6 H 0 1 N N N -26.516 98.509 134.967 1.560 2.753 -0.290 H6 S4V 20 S4V H7 H7 H 0 1 N N N -26.536 97.751 133.520 3.207 2.601 -0.585 H7 S4V 21 S4V H8 H8 H 0 1 N N N -26.411 101.282 130.458 4.194 -1.952 -0.095 H8 S4V 22 S4V H9 H9 H 0 1 N N N -27.818 102.927 131.621 2.034 -2.973 0.487 H9 S4V 23 S4V H10 H10 H 0 1 N N N -28.498 102.556 133.943 0.016 -1.577 0.675 H10 S4V 24 S4V H11 H11 H 0 1 N N N -27.110 103.081 139.832 -4.765 -1.147 -0.416 H11 S4V 25 # # 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 S4V C C5 DOUB Y N 1 S4V C C1 SING Y N 2 S4V C5 C4 SING Y N 3 S4V C1 C2 DOUB Y N 4 S4V C4 N SING N N 5 S4V C4 C3 DOUB Y N 6 S4V C2 C3 SING Y N 7 S4V C3 N1 SING N N 8 S4V N1 C6 SING N N 9 S4V C7 C6 DOUB Y N 10 S4V C7 C8 SING Y N 11 S4V C6 N2 SING Y N 12 S4V C8 C9 DOUB Y N 13 S4V N2 C10 DOUB Y N 14 S4V C10 C9 SING Y N 15 S4V N1 H1 SING N N 16 S4V C5 H2 SING N N 17 S4V C7 H3 SING N N 18 S4V C8 H4 SING N N 19 S4V C10 H5 SING N N 20 S4V N H6 SING N N 21 S4V N H7 SING N N 22 S4V C H8 SING N N 23 S4V C1 H9 SING N N 24 S4V C2 H10 SING N N 25 S4V C9 H11 SING N N 26 # # 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 S4V InChI InChI 1.03 "InChI=1S/C11H11N3/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,12H2,(H,13,14)" S4V InChIKey InChI 1.03 SMNUYINHUNGHMQ-UHFFFAOYSA-N S4V SMILES_CANONICAL CACTVS 3.385 Nc1ccccc1Nc2ccccn2 S4V SMILES CACTVS 3.385 Nc1ccccc1Nc2ccccn2 S4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)Nc2ccccn2" S4V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)Nc2ccccn2" # _pdbx_chem_comp_identifier.comp_id S4V _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}2-pyridin-2-ylbenzene-1,2-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S4V "Create component" 2020-03-04 RCSB S4V "Modify model coordinates code" 2020-03-06 RCSB S4V "Initial release" 2020-04-22 RCSB ##