data_15V # _chem_comp.id 15V _chem_comp.name "N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-17 _chem_comp.pdbx_modified_date 2012-10-19 _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 352.778 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 15V _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 4HGE _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 15V C4 C4 C 0 1 Y N N 62.769 11.147 3.248 5.537 1.487 -0.201 C4 15V 1 15V C14 C14 C 0 1 Y N N 57.491 9.196 1.075 -4.917 1.039 -1.095 C14 15V 2 15V C5 C5 C 0 1 Y N N 60.243 11.262 5.578 2.246 0.235 -0.124 C5 15V 3 15V C6 C6 C 0 1 Y N N 61.173 12.093 6.186 1.991 1.606 -0.309 C6 15V 4 15V C11 C11 C 0 1 Y N N 56.531 8.689 3.251 -3.055 -0.184 -0.206 C11 15V 5 15V C7 C7 C 0 1 N N N 58.853 10.910 5.985 1.246 -0.830 -0.012 C7 15V 6 15V C8 C8 C 0 1 Y N N 54.742 9.402 6.075 -1.991 -3.540 0.255 C8 15V 7 15V C9 C9 C 0 1 Y N N 55.954 10.002 6.443 -0.764 -2.873 0.200 C9 15V 8 15V C10 C10 C 0 1 Y N N 56.797 9.750 5.361 -1.017 -1.547 0.021 C10 15V 9 15V C12 C12 C 0 1 N N N 53.565 9.462 7.027 -2.180 -5.023 0.443 C12 15V 10 15V C13 C13 C 0 1 Y N N 57.075 9.582 2.337 -4.241 -0.154 -0.928 C13 15V 11 15V N1 N1 N 0 1 Y N N 60.241 10.036 3.384 4.428 -0.985 0.091 N1 15V 12 15V N2 N2 N 0 1 Y N N 61.964 11.365 4.295 4.183 1.329 -0.216 N2 15V 13 15V C3 C3 C 0 1 Y N N 60.756 10.830 4.355 3.645 0.083 -0.068 C3 15V 14 15V N3 N3 N 0 1 Y N N 62.285 12.145 5.414 3.132 2.242 -0.362 N3 15V 15 15V CL1 CL1 CL 0 0 N N N 56.633 5.233 1.029 -2.598 3.644 0.855 CL1 15V 16 15V C16 C16 C 0 1 Y N N 56.806 6.947 1.560 -3.226 2.180 0.166 C16 15V 17 15V C15 C15 C 0 1 Y N N 57.368 7.872 0.690 -4.411 2.204 -0.550 C15 15V 18 15V C17 C17 C 0 1 Y N N 56.394 7.361 2.826 -2.552 0.987 0.346 C17 15V 19 15V N5 N5 N 0 1 Y N N 56.120 9.095 4.447 -2.368 -1.393 -0.034 N5 15V 20 15V N4 N4 N 0 1 Y N N 54.818 8.849 4.858 -2.949 -2.658 0.121 N4 15V 21 15V N6 N6 N 0 1 N N N 58.096 10.134 5.178 -0.066 -0.534 -0.085 N6 15V 22 15V O1 O1 O 0 1 N N N 58.475 11.425 7.030 1.602 -1.984 0.147 O1 15V 23 15V C2 C2 C 0 1 Y N N 61.012 9.778 2.308 5.738 -0.865 0.099 C2 15V 24 15V C1 C1 C 0 1 Y N N 62.304 10.332 2.216 6.328 0.396 -0.044 C1 15V 25 15V H1 H1 H 0 1 N N N 63.753 11.591 3.203 5.974 2.468 -0.318 H1 15V 26 15V H2 H2 H 0 1 N N N 57.909 9.923 0.395 -5.839 1.062 -1.657 H2 15V 27 15V H3 H3 H 0 1 N N N 61.033 12.613 7.122 1.015 2.059 -0.394 H3 15V 28 15V H4 H4 H 0 1 N N N 56.182 10.536 7.354 0.211 -3.328 0.285 H4 15V 29 15V H5 H5 H 0 1 N N N 52.699 8.958 6.573 -2.252 -5.248 1.507 H5 15V 30 15V H6 H6 H 0 1 N N N 53.829 8.959 7.969 -3.095 -5.339 -0.058 H6 15V 31 15V H7 H7 H 0 1 N N N 53.312 10.513 7.231 -1.329 -5.554 0.016 H7 15V 32 15V H8 H8 H 0 1 N N N 57.177 10.619 2.622 -4.634 -1.063 -1.358 H8 15V 33 15V H9 H9 H 0 1 N N N 57.709 7.559 -0.286 -4.941 3.136 -0.682 H9 15V 34 15V H10 H10 H 0 1 N N N 55.957 6.637 3.498 -1.635 0.965 0.916 H10 15V 35 15V H11 H11 H 0 1 N N N 58.540 9.800 4.346 -0.349 0.386 -0.212 H11 15V 36 15V H12 H12 H 0 1 N N N 60.639 9.146 1.516 6.359 -1.739 0.229 H12 15V 37 15V H13 H13 H 0 1 N N N 62.927 10.128 1.357 7.404 0.498 -0.039 H13 15V 38 # 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 15V C15 C14 DOUB Y N 1 15V C15 C16 SING Y N 2 15V CL1 C16 SING N N 3 15V C14 C13 SING Y N 4 15V C16 C17 DOUB Y N 5 15V C1 C2 SING Y N 6 15V C1 C4 DOUB Y N 7 15V C2 N1 DOUB Y N 8 15V C13 C11 DOUB Y N 9 15V C17 C11 SING Y N 10 15V C4 N2 SING Y N 11 15V C11 N5 SING N N 12 15V N1 C3 SING Y N 13 15V N2 C3 SING Y N 14 15V N2 N3 SING Y N 15 15V C3 C5 DOUB Y N 16 15V N5 N4 SING Y N 17 15V N5 C10 SING Y N 18 15V N4 C8 DOUB Y N 19 15V N6 C10 SING N N 20 15V N6 C7 SING N N 21 15V C10 C9 DOUB Y N 22 15V N3 C6 DOUB Y N 23 15V C5 C7 SING N N 24 15V C5 C6 SING Y N 25 15V C7 O1 DOUB N N 26 15V C8 C9 SING Y N 27 15V C8 C12 SING N N 28 15V C4 H1 SING N N 29 15V C14 H2 SING N N 30 15V C6 H3 SING N N 31 15V C9 H4 SING N N 32 15V C12 H5 SING N N 33 15V C12 H6 SING N N 34 15V C12 H7 SING N N 35 15V C13 H8 SING N N 36 15V C15 H9 SING N N 37 15V C17 H10 SING N N 38 15V N6 H11 SING N N 39 15V C2 H12 SING N N 40 15V C1 H13 SING N N 41 # 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 15V SMILES ACDLabs 12.01 "Clc1cccc(c1)n2nc(cc2NC(=O)c3c4ncccn4nc3)C" 15V InChI InChI 1.03 "InChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,25)" 15V InChIKey InChI 1.03 YLBXBHSEZZNJPX-UHFFFAOYSA-N 15V SMILES_CANONICAL CACTVS 3.370 "Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4cccc(Cl)c4" 15V SMILES CACTVS 3.370 "Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4cccc(Cl)c4" 15V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)c2cccc(c2)Cl)NC(=O)c3cnn4c3nccc4" 15V SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)c2cccc(c2)Cl)NC(=O)c3cnn4c3nccc4" # 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 15V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" 15V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(3-chlorophenyl)-5-methyl-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-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 15V "Create component" 2012-10-17 RCSB 15V "Initial release" 2012-10-19 RCSB #