data_9RP # _chem_comp.id 9RP _chem_comp.name "1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-06 _chem_comp.pdbx_modified_date 2017-06-16 _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 276.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RP _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 5PB2 _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 9RP N3 N1 N 0 1 Y N N 8.069 39.999 22.306 2.129 0.606 -0.043 N3 9RP 1 9RP C4 C1 C 0 1 Y N N 8.724 38.114 25.341 -1.508 0.398 -0.070 C4 9RP 2 9RP C7 C2 C 0 1 Y N N 7.710 40.343 24.460 0.469 2.050 -0.165 C7 9RP 3 9RP C8 C3 C 0 1 Y N N 8.465 38.173 26.675 -2.057 -0.663 -0.715 C8 9RP 4 9RP C10 C4 C 0 1 Y N N 9.569 36.217 26.219 -3.710 0.497 0.379 C10 9RP 5 9RP C15 C5 C 0 1 Y N N 9.079 36.428 28.572 -4.577 -1.427 -0.803 C15 9RP 6 9RP C17 C6 C 0 1 Y N N 9.114 39.838 20.131 4.450 0.720 -0.709 C17 9RP 7 9RP C20 C7 C 0 1 Y N N 6.792 40.861 18.973 5.012 -1.499 0.848 C20 9RP 8 9RP C21 C8 C 0 1 Y N N 7.885 40.537 18.184 6.016 -0.890 0.118 C21 9RP 9 9RP C1 C9 C 0 1 Y N N 8.353 39.093 24.302 -0.072 0.750 -0.079 C1 9RP 10 9RP C2 C10 C 0 1 Y N N 8.562 38.922 22.946 0.990 -0.133 -0.003 C2 9RP 11 9RP N5 N2 N 0 1 Y N N 7.553 40.883 23.277 1.771 1.956 -0.143 N5 9RP 12 9RP N6 N3 N 0 1 Y N N 9.375 36.936 25.072 -2.493 1.097 0.588 N6 9RP 13 9RP C9 C11 C 0 1 Y N N 9.005 36.956 27.283 -3.491 -0.632 -0.439 C9 9RP 14 9RP C11 C12 C 0 1 Y N N 8.028 40.178 20.925 3.437 0.105 0.014 C11 9RP 15 9RP O12 O1 O 0 1 N N N 9.145 37.867 22.338 0.910 -1.483 0.093 O12 9RP 16 9RP N13 N4 N 0 1 Y N N 9.651 35.258 28.781 -5.788 -1.128 -0.378 N13 9RP 17 9RP C14 C13 C 0 1 Y N N 10.175 34.995 26.504 -5.012 0.763 0.795 C14 9RP 18 9RP C16 C14 C 0 1 Y N N 10.194 34.546 27.807 -6.025 -0.082 0.396 C16 9RP 19 9RP C18 C15 C 0 1 Y N N 6.867 40.672 20.348 3.722 -1.008 0.794 C18 9RP 20 9RP C19 C16 C 0 1 Y N N 9.039 40.031 18.769 5.736 0.221 -0.655 C19 9RP 21 9RP H1 H1 H 0 1 N N N 7.401 40.779 25.398 -0.097 2.967 -0.238 H1 9RP 22 9RP H2 H2 H 0 1 N N N 7.954 38.972 27.191 -1.533 -1.390 -1.318 H2 9RP 23 9RP H3 H3 H 0 1 N N N 8.666 36.980 29.403 -4.426 -2.290 -1.435 H3 9RP 24 9RP H4 H4 H 0 1 N N N 10.008 39.427 20.576 4.231 1.586 -1.317 H4 9RP 25 9RP H5 H5 H 0 1 N N N 5.892 41.256 18.524 5.234 -2.365 1.454 H5 9RP 26 9RP H6 H6 H 0 1 N N N 7.839 40.678 17.114 7.023 -1.279 0.159 H6 9RP 27 9RP H8 H8 H 0 1 N N N 9.668 36.643 24.162 -2.349 1.895 1.121 H8 9RP 28 9RP H9 H9 H 0 1 N N N 10.623 34.408 25.716 -5.224 1.617 1.422 H9 9RP 29 9RP H10 H10 H 0 1 N N N 10.659 33.599 28.036 -7.036 0.120 0.715 H10 9RP 30 9RP H11 H11 H 0 1 N N N 6.017 40.911 20.970 2.936 -1.489 1.357 H11 9RP 31 9RP H12 H12 H 0 1 N N N 9.888 39.786 18.148 6.523 0.695 -1.224 H12 9RP 32 9RP H7 H7 H 0 1 N N N 9.413 37.232 22.992 0.876 -1.812 1.002 H7 9RP 33 # 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 9RP C21 C19 DOUB Y N 1 9RP C21 C20 SING Y N 2 9RP C19 C17 SING Y N 3 9RP C20 C18 DOUB Y N 4 9RP C17 C11 DOUB Y N 5 9RP C18 C11 SING Y N 6 9RP C11 N3 SING N N 7 9RP N3 C2 SING Y N 8 9RP N3 N5 SING Y N 9 9RP O12 C2 SING N N 10 9RP C2 C1 DOUB Y N 11 9RP N5 C7 DOUB Y N 12 9RP C1 C7 SING Y N 13 9RP C1 C4 SING N N 14 9RP N6 C4 SING Y N 15 9RP N6 C10 SING Y N 16 9RP C4 C8 DOUB Y N 17 9RP C10 C14 DOUB Y N 18 9RP C10 C9 SING Y N 19 9RP C14 C16 SING Y N 20 9RP C8 C9 SING Y N 21 9RP C9 C15 DOUB Y N 22 9RP C16 N13 DOUB Y N 23 9RP C15 N13 SING Y N 24 9RP C7 H1 SING N N 25 9RP C8 H2 SING N N 26 9RP C15 H3 SING N N 27 9RP C17 H4 SING N N 28 9RP C20 H5 SING N N 29 9RP C21 H6 SING N N 30 9RP N6 H8 SING N N 31 9RP C14 H9 SING N N 32 9RP C16 H10 SING N N 33 9RP C18 H11 SING N N 34 9RP C19 H12 SING N N 35 9RP O12 H7 SING N N 36 # 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 9RP SMILES ACDLabs 12.01 "n3(c(c(c2cc1c(ccnc1)n2)cn3)O)c4ccccc4" 9RP InChI InChI 1.03 "InChI=1S/C16H12N4O/c21-16-13(10-18-20(16)12-4-2-1-3-5-12)15-8-11-9-17-7-6-14(11)19-15/h1-10,19,21H" 9RP InChIKey InChI 1.03 GOEIALIONKXAFO-UHFFFAOYSA-N 9RP SMILES_CANONICAL CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4" 9RP SMILES CACTVS 3.385 "Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4" 9RP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O" 9RP SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)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 9RP "SYSTEMATIC NAME" ACDLabs 12.01 "1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol" 9RP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RP "Create component" 2017-06-06 RCSB 9RP "Initial release" 2017-06-21 RCSB #