data_C2J # _chem_comp.id C2J _chem_comp.name "N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-11 _chem_comp.pdbx_modified_date 2017-12-22 _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 293.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2J _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 6AYD _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 C2J C1 C1 C 0 1 Y N N -15.692 -33.957 -3.967 -6.134 0.239 -0.067 C1 C2J 1 C2J C2 C2 C 0 1 Y N N -15.981 -35.274 -4.296 -5.399 1.414 0.020 C2 C2J 2 C2J C3 C3 C 0 1 Y N N -16.897 -35.994 -3.533 -4.021 1.367 0.049 C3 C2J 3 C2J C4 C4 C 0 1 Y N N -17.569 -35.393 -2.452 -3.366 0.137 -0.010 C4 C2J 4 C2J C5 C5 C 0 1 Y N N -17.264 -34.074 -2.112 -4.107 -1.041 -0.098 C5 C2J 5 C2J C6 C6 C 0 1 Y N N -16.330 -33.364 -2.869 -5.484 -0.986 -0.126 C6 C2J 6 C2J C7 C7 C 0 1 Y N N -18.535 -36.223 -1.654 -1.884 0.083 0.020 C7 C2J 7 C2J C8 C8 C 0 1 Y N N -18.596 -36.056 -0.248 -1.152 1.281 0.108 C8 C2J 8 C2J C11 C9 C 0 1 Y N N -21.252 -38.803 0.413 2.255 -0.283 0.091 C11 C2J 9 C2J O1 O1 O 0 1 N N N -14.766 -33.272 -4.719 -7.491 0.289 -0.090 O1 C2J 10 C2J C9 C10 C 0 1 Y N N -19.463 -36.833 0.530 0.202 1.284 0.139 C9 C2J 11 C2J C10 C11 C 0 1 Y N N -20.273 -37.825 -0.065 0.909 0.066 0.082 C10 C2J 12 C2J N1 N1 N 0 1 N N N -21.663 -39.022 1.779 3.329 0.596 0.168 N1 C2J 13 C2J C12 C12 C 0 1 N N N -20.680 -39.065 2.831 4.590 0.121 0.168 C12 C2J 14 C2J O2 O2 O 0 1 N N N -19.495 -38.926 2.612 4.788 -1.074 0.099 O2 C2J 15 C2J C13 C13 C 0 1 N N N -20.985 -39.304 4.257 5.755 1.074 0.252 C13 C2J 16 C2J C14 C14 C 0 1 N N N -20.926 -38.895 5.580 6.643 1.215 -0.987 C14 C2J 17 C2J C15 C15 C 0 1 N N N -21.314 -40.202 5.234 7.161 0.472 0.246 C15 C2J 18 C2J N2 N2 N 0 1 Y N N -21.681 -39.467 -0.660 2.331 -1.622 0.012 N2 C2J 19 C2J N3 N3 N 0 1 Y N N -21.088 -39.025 -1.747 1.046 -2.170 -0.050 N3 C2J 20 C2J C16 C16 C 0 1 Y N N -20.217 -38.018 -1.454 0.156 -1.194 -0.011 C16 C2J 21 C2J C17 C17 C 0 1 Y N N -19.348 -37.215 -2.245 -1.253 -1.141 -0.034 C17 C2J 22 C2J H1 H1 H 0 1 N N N -15.497 -35.739 -5.142 -5.907 2.366 0.065 H1 C2J 23 C2J H2 H2 H 0 1 N N N -17.095 -37.028 -3.774 -3.450 2.281 0.116 H2 C2J 24 C2J H3 H3 H 0 1 N N N -17.748 -33.605 -1.268 -3.602 -1.994 -0.144 H3 C2J 25 C2J H4 H4 H 0 1 N N N -16.096 -32.343 -2.605 -6.059 -1.898 -0.194 H4 C2J 26 C2J H5 H5 H 0 1 N N N -17.966 -35.320 0.229 -1.683 2.220 0.152 H5 C2J 27 C2J H6 H6 H 0 1 N N N -14.672 -32.390 -4.380 -7.901 0.252 0.785 H6 C2J 28 C2J H7 H7 H 0 1 N N N -19.513 -36.672 1.597 0.739 2.219 0.207 H7 C2J 29 C2J H8 H8 H 0 1 N N N -22.632 -39.144 1.995 3.171 1.551 0.223 H8 C2J 30 C2J H9 H9 H 0 1 N N N -22.025 -38.965 4.143 5.590 1.964 0.858 H9 C2J 31 C2J H10 H10 H 0 1 N N N -19.953 -38.715 6.061 6.385 0.618 -1.862 H10 C2J 32 C2J H11 H11 H 0 1 N N N -21.667 -38.183 5.973 7.062 2.199 -1.195 H11 C2J 33 C2J H12 H12 H 0 1 N N N -22.360 -40.517 5.362 7.923 0.967 0.849 H12 C2J 34 C2J H13 H13 H 0 1 N N N -20.647 -41.049 5.450 7.245 -0.613 0.182 H13 C2J 35 C2J H14 H14 H 0 1 N N N -22.360 -40.200 -0.641 3.156 -2.133 -0.001 H14 C2J 36 C2J H15 H15 H 0 1 N N N -19.310 -37.367 -3.314 -1.832 -2.050 -0.097 H15 C2J 37 # 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 C2J O1 C1 SING N N 1 C2J C2 C1 DOUB Y N 2 C2J C2 C3 SING Y N 3 C2J C1 C6 SING Y N 4 C2J C3 C4 DOUB Y N 5 C2J C6 C5 DOUB Y N 6 C2J C4 C5 SING Y N 7 C2J C4 C7 SING N N 8 C2J C17 C7 DOUB Y N 9 C2J C17 C16 SING Y N 10 C2J N3 C16 DOUB Y N 11 C2J N3 N2 SING Y N 12 C2J C7 C8 SING Y N 13 C2J C16 C10 SING Y N 14 C2J N2 C11 SING Y N 15 C2J C8 C9 DOUB Y N 16 C2J C10 C11 DOUB Y N 17 C2J C10 C9 SING Y N 18 C2J C11 N1 SING N N 19 C2J N1 C12 SING N N 20 C2J O2 C12 DOUB N N 21 C2J C12 C13 SING N N 22 C2J C13 C15 SING N N 23 C2J C13 C14 SING N N 24 C2J C15 C14 SING N N 25 C2J C2 H1 SING N N 26 C2J C3 H2 SING N N 27 C2J C5 H3 SING N N 28 C2J C6 H4 SING N N 29 C2J C8 H5 SING N N 30 C2J O1 H6 SING N N 31 C2J C9 H7 SING N N 32 C2J N1 H8 SING N N 33 C2J C13 H9 SING N N 34 C2J C14 H10 SING N N 35 C2J C14 H11 SING N N 36 C2J C15 H12 SING N N 37 C2J C15 H13 SING N N 38 C2J N2 H14 SING N N 39 C2J C17 H15 SING N N 40 # 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 C2J SMILES ACDLabs 12.01 "c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4)O" C2J InChI InChI 1.03 "InChI=1S/C17H15N3O2/c21-13-6-3-10(4-7-13)12-5-8-14-15(9-12)19-20-16(14)18-17(22)11-1-2-11/h3-9,11,21H,1-2H2,(H2,18,19,20,22)" C2J InChIKey InChI 1.03 RXQXACYMRVINQU-UHFFFAOYSA-N C2J SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4CC4" C2J SMILES CACTVS 3.385 "Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4CC4" C2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc3c(c2)n[nH]c3NC(=O)C4CC4)O" C2J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc3c(c2)n[nH]c3NC(=O)C4CC4)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 C2J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide" C2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-(4-hydroxyphenyl)-2~{H}-indazol-3-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C2J "Create component" 2017-09-11 RCSB C2J "Initial release" 2017-12-27 RCSB #