data_913 # _chem_comp.id 913 _chem_comp.name "(3-PYRAZOL-1-YLPHENYL)METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FRAGMENT CC32913" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 173.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 913 _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 4ABE _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 913 C1 C1 C 0 1 N N N -1.817 16.061 18.259 -3.160 1.046 -0.531 C1 913 1 913 N1 N1 N 0 1 N N N -3.094 15.926 19.013 -3.625 1.579 0.756 N1 913 2 913 C2 C2 C 0 1 Y N N -1.723 15.136 17.045 -2.048 0.056 -0.292 C2 913 3 913 N2 N2 N 0 1 Y N N -3.061 11.955 15.336 1.620 0.010 -0.004 N2 913 4 913 C3 C3 C 0 1 Y N N -0.957 15.562 15.993 -2.342 -1.282 -0.107 C3 913 5 913 C4 C4 C 0 1 Y N N -0.896 14.847 14.823 -1.325 -2.193 0.112 C4 913 6 913 C5 C5 C 0 1 Y N N -1.562 13.656 14.628 -0.012 -1.768 0.147 C5 913 7 913 C6 C6 C 0 1 Y N N -2.344 13.201 15.638 0.287 -0.425 -0.039 C6 913 8 913 C7 C7 C 0 1 Y N N -2.606 10.908 14.557 2.712 -0.780 0.105 C7 913 9 913 C8 C8 C 0 1 Y N N -3.560 9.927 14.645 3.802 0.022 0.101 C8 913 10 913 C9 C9 C 0 1 Y N N -4.549 10.502 15.497 3.363 1.345 -0.015 C9 913 11 913 C11 C11 C 0 1 Y N N -2.412 13.949 16.798 -0.736 0.487 -0.264 C11 913 12 913 N8 N8 N 0 1 Y N N -4.293 11.762 15.863 2.056 1.339 -0.083 N8 913 13 913 H11C H11C H 0 0 N N N -1.726 17.101 17.912 -3.986 0.548 -1.039 H11C 913 14 913 H12C H12C H 0 0 N N N -0.985 15.828 18.939 -2.792 1.863 -1.151 H12C 913 15 913 H11N H11N H 0 0 N N N -3.091 16.555 19.790 -2.863 1.989 1.275 H11N 913 16 913 H12N H12N H 0 0 N N N -3.861 16.145 18.410 -4.372 2.245 0.622 H12N 913 17 913 H3 H3 H 0 1 N N N -0.391 16.477 16.086 -3.369 -1.617 -0.133 H3 913 18 913 H11 H11 H 0 1 N N N -3.056 13.582 17.583 -0.506 1.531 -0.413 H11 913 19 913 H7 H7 H 0 1 N N N -1.686 10.870 13.993 2.714 -1.857 0.183 H7 913 20 913 H4 H4 H 0 1 N N N -0.296 15.237 14.014 -1.558 -3.237 0.257 H4 913 21 913 H5 H5 H 0 1 N N N -1.464 13.105 13.704 0.783 -2.479 0.318 H5 913 22 913 H8 H8 H 0 1 N N N -3.562 8.952 14.180 4.829 -0.303 0.175 H8 913 23 913 H9 H9 H 0 1 N N N -5.429 9.965 15.819 3.994 2.221 -0.046 H9 913 24 # # 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 913 C1 N1 SING N N 1 913 C1 C2 SING N N 2 913 C2 C3 SING Y N 3 913 C2 C11 DOUB Y N 4 913 N2 C6 SING N N 5 913 N2 C7 SING Y N 6 913 N2 N8 SING Y N 7 913 C3 C4 DOUB Y N 8 913 C4 C5 SING Y N 9 913 C5 C6 DOUB Y N 10 913 C6 C11 SING Y N 11 913 C7 C8 DOUB Y N 12 913 C8 C9 SING Y N 13 913 C9 N8 DOUB Y N 14 913 C1 H11C SING N N 15 913 C1 H12C SING N N 16 913 N1 H11N SING N N 17 913 N1 H12N SING N N 18 913 C3 H3 SING N N 19 913 C11 H11 SING N N 20 913 C7 H7 SING N N 21 913 C4 H4 SING N N 22 913 C5 H5 SING N N 23 913 C8 H8 SING N N 24 913 C9 H9 SING N N 25 # # 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 913 SMILES ACDLabs 12.01 "n1cccn1c2cccc(c2)CN" 913 InChI InChI 1.03 "InChI=1S/C10H11N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H,8,11H2" 913 InChIKey InChI 1.03 YWZKZHCZKIKAAC-UHFFFAOYSA-N 913 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)n2cccn2" 913 SMILES CACTVS 3.385 "NCc1cccc(c1)n2cccn2" 913 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cccn2)CN" 913 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cccn2)CN" # # 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 913 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(1H-pyrazol-1-yl)phenyl]methanamine" 913 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3-pyrazol-1-ylphenyl)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 913 "Create component" 2011-12-08 EBI 913 "Modify descriptor" 2014-09-05 RCSB 913 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 913 _pdbx_chem_comp_synonyms.name "FRAGMENT CC32913" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##