data_OW8 # _chem_comp.id OW8 _chem_comp.name "~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 165.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OW8 _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 6YKZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OW8 C01 C1 C 0 1 N N N 21.887 -29.169 25.781 4.127 -0.228 0.044 C01 OW8 1 OW8 C03 C2 C 0 1 N N N 22.657 -26.806 25.678 1.691 -0.295 -0.011 C03 OW8 2 OW8 C04 C3 C 0 1 Y N N 22.408 -25.361 26.084 0.375 0.375 -0.015 C04 OW8 3 OW8 C05 C4 C 0 1 Y N N 23.400 -24.332 26.264 -0.890 -0.252 -0.066 C05 OW8 4 OW8 C06 C5 C 0 1 N N N 24.762 -23.969 26.227 -1.581 -1.593 -0.130 C06 OW8 5 OW8 C07 C6 C 0 1 N N N 24.819 -22.566 26.320 -3.043 -1.308 0.280 C07 OW8 6 OW8 C08 C7 C 0 1 N N N 23.585 -22.141 26.829 -3.199 0.181 -0.100 C08 OW8 7 OW8 C09 C8 C 0 1 Y N N 22.670 -23.204 26.639 -1.797 0.748 -0.048 C09 OW8 8 OW8 N02 N1 N 0 1 N N N 21.697 -27.775 26.128 2.821 0.437 0.041 N02 OW8 9 OW8 N10 N2 N 0 1 Y N N 21.378 -23.565 26.667 -1.107 1.909 0.010 N10 OW8 10 OW8 N11 N3 N 0 1 Y N N 21.231 -24.846 26.342 0.156 1.675 0.034 N11 OW8 11 OW8 O12 O1 O 0 1 N N N 23.596 -27.118 25.011 1.755 -1.509 -0.055 O12 OW8 12 OW8 H1 H1 H 0 1 N N N 21.066 -29.768 26.203 4.916 0.522 0.089 H1 OW8 13 OW8 H2 H2 H 0 1 N N N 21.894 -29.277 24.686 4.198 -0.883 0.913 H2 OW8 14 OW8 H3 H3 H 0 1 N N N 22.845 -29.521 26.190 4.236 -0.818 -0.866 H3 OW8 15 OW8 H4 H4 H 0 1 N N N 25.297 -24.425 27.073 -1.543 -1.990 -1.145 H4 OW8 16 OW8 H5 H5 H 0 1 N N N 25.216 -24.303 25.282 -1.121 -2.291 0.569 H5 OW8 17 OW8 H6 H6 H 0 1 N N N 25.632 -22.265 26.997 -3.736 -1.929 -0.289 H6 OW8 18 OW8 H7 H7 H 0 1 N N N 24.989 -22.128 25.326 -3.183 -1.453 1.351 H7 OW8 19 OW8 H8 H8 H 0 1 N N N 23.678 -21.910 27.900 -3.608 0.275 -1.106 H8 OW8 20 OW8 H9 H9 H 0 1 N N N 23.242 -21.246 26.289 -3.841 0.690 0.618 H9 OW8 21 OW8 H10 H10 H 0 1 N N N 20.908 -27.491 26.673 2.770 1.406 0.075 H10 OW8 22 OW8 H11 H11 H 0 1 N N N 20.624 -22.951 26.902 -1.508 2.792 0.035 H11 OW8 23 # # 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 OW8 O12 C03 DOUB N N 1 OW8 C03 C04 SING N N 2 OW8 C03 N02 SING N N 3 OW8 C01 N02 SING N N 4 OW8 C04 C05 SING Y N 5 OW8 C04 N11 DOUB Y N 6 OW8 C06 C05 SING N N 7 OW8 C06 C07 SING N N 8 OW8 C05 C09 DOUB Y N 9 OW8 C07 C08 SING N N 10 OW8 N11 N10 SING Y N 11 OW8 C09 N10 SING Y N 12 OW8 C09 C08 SING N N 13 OW8 C01 H1 SING N N 14 OW8 C01 H2 SING N N 15 OW8 C01 H3 SING N N 16 OW8 C06 H4 SING N N 17 OW8 C06 H5 SING N N 18 OW8 C07 H6 SING N N 19 OW8 C07 H7 SING N N 20 OW8 C08 H8 SING N N 21 OW8 C08 H9 SING N N 22 OW8 N02 H10 SING N N 23 OW8 N10 H11 SING N N 24 # # 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 OW8 InChI InChI 1.03 "InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)" OW8 InChIKey InChI 1.03 TYDCMCXSYOEORK-UHFFFAOYSA-N OW8 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1n[nH]c2CCCc12" OW8 SMILES CACTVS 3.385 "CNC(=O)c1n[nH]c2CCCc12" OW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c2c([nH]n1)CCC2" OW8 SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c2c([nH]n1)CCC2" # _pdbx_chem_comp_identifier.comp_id OW8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OW8 "Create component" 2020-04-06 PDBE OW8 "Initial release" 2020-07-15 RCSB ##