data_3W1 # _chem_comp.id 3W1 _chem_comp.name "1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-21 _chem_comp.pdbx_modified_date 2015-07-02 _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 221.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3W1 _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 4WYG _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 3W1 CAH C1 C 0 1 Y N N 16.562 36.978 -34.907 2.506 -0.077 0.882 CAH 3W1 1 3W1 CAL C2 C 0 1 Y N N 16.406 36.895 -36.214 3.304 0.119 -0.193 CAL 3W1 2 3W1 CL1 CL1 CL 0 0 N N N 16.795 35.569 -37.263 4.842 0.923 -0.191 CL1 3W1 3 3W1 CAG C3 C 0 1 Y N N 15.886 38.037 -36.588 2.670 -0.442 -1.307 CAG 3W1 4 3W1 NAK N1 N 0 1 Y N N 15.733 38.787 -35.508 1.533 -0.956 -0.915 NAK 3W1 5 3W1 NAO N2 N 0 1 Y N N 16.111 38.194 -34.575 1.406 -0.738 0.463 NAO 3W1 6 3W1 CAJ C4 C 0 1 N N N 16.070 38.750 -33.216 0.281 -1.159 1.302 CAJ 3W1 7 3W1 CAN C5 C 0 1 Y N N 14.924 38.274 -32.563 -1.003 -0.612 0.732 CAN 3W1 8 3W1 CAE C6 C 0 1 Y N N 14.939 38.209 -31.178 -1.718 -1.350 -0.193 CAE 3W1 9 3W1 CAC C7 C 0 1 Y N N 13.828 37.748 -30.487 -2.895 -0.848 -0.716 CAC 3W1 10 3W1 CAM C8 C 0 1 Y N N 12.678 37.358 -31.169 -3.358 0.391 -0.313 CAM 3W1 11 3W1 CAI C9 C 0 1 N N N 11.578 36.913 -30.414 -4.641 0.938 -0.883 CAI 3W1 12 3W1 NAA N3 N 0 1 N N N 10.655 36.035 -31.158 -5.769 0.516 -0.042 NAA 3W1 13 3W1 CAD C10 C 0 1 Y N N 12.653 37.434 -32.558 -2.643 1.128 0.613 CAD 3W1 14 3W1 CAF C11 C 0 1 Y N N 13.776 37.889 -33.260 -1.469 0.624 1.139 CAF 3W1 15 3W1 H1 H1 H 0 1 N N N 16.967 36.226 -34.246 2.713 0.236 1.895 H1 3W1 16 3W1 H2 H2 H 0 1 N N N 15.628 38.317 -37.598 3.053 -0.450 -2.317 H2 3W1 17 3W1 H3 H3 H 0 1 N N N 16.967 38.437 -32.662 0.233 -2.248 1.327 H3 3W1 18 3W1 H4 H4 H 0 1 N N N 16.036 39.848 -33.268 0.420 -0.779 2.314 H4 3W1 19 3W1 H5 H5 H 0 1 N N N 15.820 38.519 -30.635 -1.356 -2.317 -0.508 H5 3W1 20 3W1 H6 H6 H 0 1 N N N 13.855 37.691 -29.409 -3.453 -1.424 -1.439 H6 3W1 21 3W1 H7 H7 H 0 1 N N N 11.958 36.357 -29.544 -4.593 2.026 -0.907 H7 3W1 22 3W1 H8 H8 H 0 1 N N N 11.016 37.794 -30.070 -4.780 0.557 -1.895 H8 3W1 23 3W1 H9 H9 H 0 1 N N N 9.902 35.760 -30.561 -6.642 0.870 -0.404 H9 3W1 24 3W1 H10 H10 H 0 1 N N N 10.291 36.528 -31.948 -5.797 -0.489 0.049 H10 3W1 25 3W1 H12 H12 H 0 1 N N N 11.764 37.141 -33.097 -3.005 2.095 0.928 H12 3W1 26 3W1 H13 H13 H 0 1 N N N 13.755 37.942 -34.338 -0.912 1.198 1.866 H13 3W1 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 3W1 CL1 CAL SING N N 1 3W1 CAG CAL SING Y N 2 3W1 CAG NAK DOUB Y N 3 3W1 CAL CAH DOUB Y N 4 3W1 NAK NAO SING Y N 5 3W1 CAH NAO SING Y N 6 3W1 NAO CAJ SING N N 7 3W1 CAF CAN DOUB Y N 8 3W1 CAF CAD SING Y N 9 3W1 CAJ CAN SING N N 10 3W1 CAN CAE SING Y N 11 3W1 CAD CAM DOUB Y N 12 3W1 CAE CAC DOUB Y N 13 3W1 CAM CAC SING Y N 14 3W1 CAM CAI SING N N 15 3W1 NAA CAI SING N N 16 3W1 CAH H1 SING N N 17 3W1 CAG H2 SING N N 18 3W1 CAJ H3 SING N N 19 3W1 CAJ H4 SING N N 20 3W1 CAE H5 SING N N 21 3W1 CAC H6 SING N N 22 3W1 CAI H7 SING N N 23 3W1 CAI H8 SING N N 24 3W1 NAA H9 SING N N 25 3W1 NAA H10 SING N N 26 3W1 CAD H12 SING N N 27 3W1 CAF 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 3W1 SMILES ACDLabs 12.01 "Clc1cn(nc1)Cc2ccc(cc2)CN" 3W1 InChI InChI 1.03 "InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2" 3W1 InChIKey InChI 1.03 XUAZPTUZVDPOEK-UHFFFAOYSA-N 3W1 SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(Cn2cc(Cl)cn2)cc1" 3W1 SMILES CACTVS 3.385 "NCc1ccc(Cn2cc(Cl)cn2)cc1" 3W1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN)Cn2cc(cn2)Cl" 3W1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN)Cn2cc(cn2)Cl" # 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 3W1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine" 3W1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-[(4-chloranylpyrazol-1-yl)methyl]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 3W1 "Create component" 2014-11-21 RCSB 3W1 "Initial release" 2015-07-07 RCSB #