data_Z5P # _chem_comp.id Z5P _chem_comp.name "1-[2-(1H-pyrazol-1-yl)phenyl]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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 Z5P _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 4AHV _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 Z5P N13 N13 N 0 1 N N N -8.419 21.542 10.360 0.099 -2.518 0.839 N13 Z5P 1 Z5P C10 C10 C 0 1 Y N N -9.777 24.684 11.440 -2.495 -0.708 -0.231 C10 Z5P 2 Z5P N4 N4 N 0 1 Y N N -6.490 22.864 11.835 0.982 0.479 -0.051 N4 Z5P 3 Z5P C9 C9 C 0 1 Y N N -9.603 25.659 12.374 -3.186 0.472 -0.028 C9 Z5P 4 Z5P C8 C8 C 0 1 Y N N -8.416 25.695 13.060 -2.497 1.655 0.168 C8 Z5P 5 Z5P C7 C7 C 0 1 Y N N -7.439 24.772 12.822 -1.116 1.661 0.161 C7 Z5P 6 Z5P C6 C6 C 0 1 Y N N -7.606 23.776 11.890 -0.419 0.477 -0.043 C6 Z5P 7 Z5P C3 C3 C 0 1 Y N N -6.245 21.773 11.037 1.777 1.559 0.126 C3 Z5P 8 Z5P C12 C12 C 0 1 N N N -9.247 22.758 10.164 -0.362 -1.997 -0.455 C12 Z5P 9 Z5P C2 C2 C 0 1 Y N N -4.921 21.403 11.219 3.062 1.141 0.049 C2 Z5P 10 Z5P C1 C1 C 0 1 Y N N -4.400 22.306 12.190 3.053 -0.238 -0.183 C1 Z5P 11 Z5P C11 C11 C 0 1 Y N N -8.810 23.756 11.182 -1.114 -0.709 -0.239 C11 Z5P 12 Z5P N5 N5 N 0 1 Y N N -5.361 23.180 12.545 1.808 -0.637 -0.238 N5 Z5P 13 Z5P H9 H9 H 0 1 N N N -10.379 26.385 12.569 -4.266 0.470 -0.022 H9 Z5P 14 Z5P H8 H8 H 0 1 N N N -8.252 26.465 13.799 -3.039 2.575 0.326 H8 Z5P 15 Z5P H10 H10 H 0 1 N N N -10.705 24.644 10.889 -3.036 -1.631 -0.379 H10 Z5P 16 Z5P H7 H7 H 0 1 N N N -6.515 24.826 13.378 -0.579 2.585 0.313 H7 Z5P 17 Z5P H2 H2 H 0 1 N N N -4.395 20.598 10.727 3.939 1.764 0.145 H2 Z5P 18 Z5P H1 H1 H 0 1 N N N -3.393 22.292 12.580 3.924 -0.867 -0.294 H1 Z5P 19 Z5P H3 H3 H 0 1 N N N -6.957 21.290 10.384 1.446 2.572 0.298 H3 Z5P 20 Z5P H121 H121 H 0 0 N N N -10.311 22.517 10.305 0.498 -1.812 -1.099 H121 Z5P 21 Z5P H122 H122 H 0 0 N N N -9.093 23.160 9.152 -1.019 -2.727 -0.927 H122 Z5P 22 Z5P H131 H131 H 0 0 N N N -8.684 20.846 9.692 0.607 -3.382 0.721 H131 Z5P 23 Z5P H132 H132 H 0 0 N N N -7.454 21.772 10.236 0.658 -1.833 1.326 H132 Z5P 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 Z5P C9 C8 SING Y N 1 Z5P C9 C10 DOUB Y N 2 Z5P C8 C7 DOUB Y N 3 Z5P C10 C11 SING Y N 4 Z5P C7 C6 SING Y N 5 Z5P C2 C1 SING Y N 6 Z5P C2 C3 DOUB Y N 7 Z5P C1 N5 DOUB Y N 8 Z5P C3 N4 SING Y N 9 Z5P C11 C6 DOUB Y N 10 Z5P C11 C12 SING N N 11 Z5P C6 N4 SING N N 12 Z5P C12 N13 SING N N 13 Z5P N5 N4 SING Y N 14 Z5P C9 H9 SING N N 15 Z5P C8 H8 SING N N 16 Z5P C10 H10 SING N N 17 Z5P C7 H7 SING N N 18 Z5P C2 H2 SING N N 19 Z5P C1 H1 SING N N 20 Z5P C3 H3 SING N N 21 Z5P C12 H121 SING N N 22 Z5P C12 H122 SING N N 23 Z5P N13 H131 SING N N 24 Z5P N13 H132 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 Z5P SMILES ACDLabs 12.01 "n1cccn1c2c(cccc2)CN" Z5P InChI InChI 1.03 "InChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2" Z5P InChIKey InChI 1.03 SJMJUZRSTJBVPG-UHFFFAOYSA-N Z5P SMILES_CANONICAL CACTVS 3.385 NCc1ccccc1n2cccn2 Z5P SMILES CACTVS 3.385 NCc1ccccc1n2cccn2 Z5P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CN)n2cccn2" Z5P SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CN)n2cccn2" # 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 Z5P "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(1H-pyrazol-1-yl)phenyl]methanamine" Z5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2-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 Z5P "Create component" 2012-02-07 EBI Z5P "Initial release" 2012-12-14 RCSB Z5P "Modify descriptor" 2014-09-05 RCSB #