data_A9W # _chem_comp.id A9W _chem_comp.name "[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-18 _chem_comp.pdbx_modified_date 2018-08-31 _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 248.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9W _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 5OSP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A9W C C1 C 0 1 N N N -107.052 -176.959 310.333 4.373 -1.969 -1.046 C A9W 1 A9W N N1 N 1 1 N N N -115.522 -176.077 305.367 -5.139 -0.240 0.830 N A9W 2 A9W O O1 O 0 1 N N N -108.632 -176.272 304.938 0.941 1.601 1.653 O A9W 3 A9W C1 C2 C 0 1 Y N N -107.505 -176.918 308.893 3.451 -1.018 -0.327 C1 A9W 4 A9W C2 C3 C 0 1 Y N N -106.600 -177.094 307.854 3.978 -0.013 0.465 C2 A9W 5 A9W C3 C4 C 0 1 Y N N -106.982 -176.920 306.537 3.140 0.864 1.128 C3 A9W 6 A9W C4 C5 C 0 1 Y N N -108.287 -176.536 306.231 1.766 0.740 1.002 C4 A9W 7 A9W C5 C6 C 0 1 Y N N -109.236 -176.375 307.251 1.230 -0.274 0.201 C5 A9W 8 A9W C6 C7 C 0 1 Y N N -108.816 -176.591 308.569 2.084 -1.149 -0.466 C6 A9W 9 A9W C7 C8 C 0 1 Y N N -110.669 -176.023 306.999 -0.239 -0.414 0.060 C7 A9W 10 A9W C8 C9 C 0 1 Y N N -111.656 -176.967 307.286 -0.884 -1.549 0.547 C8 A9W 11 A9W C9 C10 C 0 1 Y N N -112.992 -176.697 307.029 -2.252 -1.674 0.413 C9 A9W 12 A9W C10 C11 C 0 1 Y N N -113.391 -175.481 306.486 -2.984 -0.676 -0.203 C10 A9W 13 A9W C11 C12 C 0 1 N N N -114.847 -175.163 306.269 -4.477 -0.819 -0.346 C11 A9W 14 A9W C12 C13 C 0 1 Y N N -112.416 -174.532 306.194 -2.350 0.454 -0.688 C12 A9W 15 A9W C13 C14 C 0 1 Y N N -111.084 -174.795 306.456 -0.983 0.593 -0.556 C13 A9W 16 A9W CL CL1 CL 0 0 N N N -109.933 -173.536 306.134 -0.189 2.011 -1.165 CL A9W 17 A9W H1 H1 H 0 1 N N N -106.725 -175.956 310.644 4.578 -2.828 -0.407 H1 A9W 18 A9W H2 H2 H 0 1 N N N -107.887 -177.286 310.971 3.901 -2.306 -1.968 H2 A9W 19 A9W H3 H3 H 0 1 N N N -106.215 -177.665 310.434 5.308 -1.460 -1.281 H3 A9W 20 A9W H4 H4 H 0 1 N N N -116.480 -175.805 305.271 -4.901 0.737 0.904 H4 A9W 21 A9W H5 H5 H 0 1 N N N -115.077 -176.051 304.472 -6.139 -0.336 0.734 H5 A9W 22 A9W H7 H7 H 0 1 N N N -109.549 -176.026 304.898 0.718 2.393 1.144 H7 A9W 23 A9W H8 H8 H 0 1 N N N -105.581 -177.371 308.079 5.048 0.086 0.566 H8 A9W 24 A9W H9 H9 H 0 1 N N N -106.268 -177.082 305.743 3.557 1.646 1.745 H9 A9W 25 A9W H10 H10 H 0 1 N N N -109.540 -176.500 309.365 1.676 -1.934 -1.085 H10 A9W 26 A9W H11 H11 H 0 1 N N N -111.376 -177.919 307.713 -0.314 -2.331 1.028 H11 A9W 27 A9W H12 H12 H 0 1 N N N -113.737 -177.446 307.255 -2.752 -2.554 0.790 H12 A9W 28 A9W H13 H13 H 0 1 N N N -114.921 -174.148 305.852 -4.735 -1.875 -0.426 H13 A9W 29 A9W H14 H14 H 0 1 N N N -115.358 -175.198 307.243 -4.808 -0.296 -1.243 H14 A9W 30 A9W H15 H15 H 0 1 N N N -112.701 -173.585 305.760 -2.927 1.233 -1.165 H15 A9W 31 A9W H6 H6 H 0 1 N N N -115.474 -177.005 305.736 -4.833 -0.725 1.661 H6 A9W 32 # 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 A9W O C4 SING N N 1 A9W N C11 SING N N 2 A9W CL C13 SING N N 3 A9W C12 C13 DOUB Y N 4 A9W C12 C10 SING Y N 5 A9W C4 C3 DOUB Y N 6 A9W C4 C5 SING Y N 7 A9W C11 C10 SING N N 8 A9W C13 C7 SING Y N 9 A9W C10 C9 DOUB Y N 10 A9W C3 C2 SING Y N 11 A9W C7 C5 SING N N 12 A9W C7 C8 DOUB Y N 13 A9W C9 C8 SING Y N 14 A9W C5 C6 DOUB Y N 15 A9W C2 C1 DOUB Y N 16 A9W C6 C1 SING Y N 17 A9W C1 C SING N N 18 A9W C H1 SING N N 19 A9W C H2 SING N N 20 A9W C H3 SING N N 21 A9W N H4 SING N N 22 A9W N H5 SING N N 23 A9W O H7 SING N N 24 A9W C2 H8 SING N N 25 A9W C3 H9 SING N N 26 A9W C6 H10 SING N N 27 A9W C8 H11 SING N N 28 A9W C9 H12 SING N N 29 A9W C11 H13 SING N N 30 A9W C11 H14 SING N N 31 A9W C12 H15 SING N N 32 A9W N H6 SING N N 33 # 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 A9W InChI InChI 1.03 "InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1" A9W InChIKey InChI 1.03 NVQGRPSPOJZMIF-UHFFFAOYSA-O A9W SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl" A9W SMILES CACTVS 3.385 "Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl" A9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccc(cc2Cl)C[NH3+])O" A9W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccc(cc2Cl)C[NH3+])O" # 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 A9W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9W "Create component" 2017-08-18 EBI A9W "Initial release" 2018-09-05 RCSB #