data_KEY # _chem_comp.id KEY _chem_comp.name "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-29 _chem_comp.pdbx_modified_date 2019-04-19 _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 382.804 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KEY _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 6N7B _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 KEY C4 C1 C 0 1 Y N N -22.188 3.435 -1.460 -2.615 -0.016 0.105 C4 KEY 1 KEY C14 C2 C 0 1 Y N N -29.273 5.624 -1.267 4.580 2.325 -0.562 C14 KEY 2 KEY C5 C3 C 0 1 Y N N -21.145 4.098 -0.809 -2.233 1.156 0.754 C5 KEY 3 KEY C6 C4 C 0 1 Y N N -20.501 5.143 -1.436 -2.908 2.334 0.502 C6 KEY 4 KEY C11 C5 C 0 1 N N N -26.471 2.601 -0.355 1.775 -0.767 0.099 C11 KEY 5 KEY C7 C6 C 0 1 Y N N -20.880 5.583 -2.693 -3.964 2.355 -0.393 C7 KEY 6 KEY C8 C7 C 0 1 Y N N -21.927 4.955 -3.341 -4.350 1.197 -1.042 C8 KEY 7 KEY C9 C8 C 0 1 Y N N -22.580 3.885 -2.736 -3.678 0.010 -0.803 C9 KEY 8 KEY C10 C9 C 0 1 N N N -24.064 3.625 -4.605 -5.157 -1.029 -2.347 C10 KEY 9 KEY C12 C10 C 0 1 Y N N -27.415 3.730 -0.634 2.780 0.286 -0.137 C12 KEY 10 KEY C13 C11 C 0 1 Y N N -28.772 3.598 -0.333 2.396 1.615 -0.291 C13 KEY 11 KEY N1 N1 N 0 1 Y N N -21.943 1.207 -0.565 -2.447 -2.450 0.627 N1 KEY 12 KEY N2 N2 N 0 1 N N N -25.152 2.813 -0.682 0.468 -0.447 0.169 N2 KEY 13 KEY C3 C12 C 0 1 Y N N -22.752 2.229 -0.827 -1.893 -1.284 0.371 C3 KEY 14 KEY N3 N3 N 0 1 Y N N -29.688 4.527 -0.625 3.288 2.567 -0.494 N3 KEY 15 KEY O1 O1 O 0 1 N N N -26.875 1.561 0.147 2.126 -1.924 0.232 O1 KEY 16 KEY C16 C13 C 0 1 Y N N -27.036 4.910 -1.304 4.151 -0.030 -0.213 C16 KEY 17 KEY N4 N4 N 0 1 Y N N -25.824 5.346 -1.720 4.880 -1.174 -0.115 N4 KEY 18 KEY N5 N5 N 0 1 Y N N -25.909 6.564 -2.327 6.236 -0.871 -0.276 N5 KEY 19 KEY C17 C14 C 0 1 Y N N -27.184 6.901 -2.299 6.390 0.412 -0.447 C17 KEY 20 KEY C15 C15 C 0 1 Y N N -27.969 5.912 -1.654 5.065 1.023 -0.426 C15 KEY 21 KEY C2 C16 C 0 1 Y N N -24.083 1.899 -0.580 -0.490 -1.451 0.394 C2 KEY 22 KEY C1 C17 C 0 1 Y N N -24.072 0.587 -0.193 -0.233 -2.753 0.672 C1 KEY 23 KEY N N6 N 0 1 Y N N -22.784 0.215 -0.183 -1.425 -3.389 0.820 N KEY 24 KEY C C18 C 0 1 N N N -22.234 -1.073 0.217 -1.610 -4.810 1.126 C KEY 25 KEY O O2 O 0 1 N N N -23.651 3.239 -3.294 -4.056 -1.129 -1.441 O KEY 26 KEY CL CL1 CL 0 0 N N N -19.137 5.885 -0.650 -2.433 3.794 1.312 CL KEY 27 KEY H1 H1 H 0 1 N N N -30.026 6.360 -1.509 5.270 3.139 -0.730 H1 KEY 28 KEY H2 H2 H 0 1 N N N -20.844 3.793 0.182 -1.410 1.143 1.454 H2 KEY 29 KEY H3 H3 H 0 1 N N N -20.363 6.407 -3.162 -4.488 3.279 -0.586 H3 KEY 30 KEY H4 H4 H 0 1 N N N -22.239 5.295 -4.318 -5.171 1.219 -1.743 H4 KEY 31 KEY H5 H5 H 0 1 N N N -24.929 3.019 -4.911 -5.355 -2.007 -2.786 H5 KEY 32 KEY H6 H6 H 0 1 N N N -24.344 4.689 -4.603 -6.041 -0.688 -1.808 H6 KEY 33 KEY H7 H7 H 0 1 N N N -23.237 3.465 -5.312 -4.915 -0.318 -3.136 H7 KEY 34 KEY H8 H8 H 0 1 N N N -29.100 2.696 0.163 1.349 1.873 -0.236 H8 KEY 35 KEY H9 H9 H 0 1 N N N -24.925 3.721 -1.033 0.188 0.475 0.063 H9 KEY 36 KEY H10 H10 H 0 1 N N N -24.972 4.838 -1.597 4.517 -2.060 0.043 H10 KEY 37 KEY H11 H11 H 0 1 N N N -27.580 7.815 -2.715 7.327 0.927 -0.596 H11 KEY 38 KEY H12 H12 H 0 1 N N N -24.927 -0.025 0.054 0.744 -3.204 0.759 H12 KEY 39 KEY H13 H13 H 0 1 N N N -21.137 -1.043 0.143 -1.664 -5.378 0.198 H13 KEY 40 KEY H14 H14 H 0 1 N N N -22.525 -1.289 1.255 -0.768 -5.165 1.721 H14 KEY 41 KEY H15 H15 H 0 1 N N N -22.625 -1.860 -0.445 -2.534 -4.943 1.689 H15 KEY 42 # # 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 KEY C10 O SING N N 1 KEY C8 C9 DOUB Y N 2 KEY C8 C7 SING Y N 3 KEY O C9 SING N N 4 KEY C9 C4 SING Y N 5 KEY C7 C6 DOUB Y N 6 KEY N5 C17 DOUB Y N 7 KEY N5 N4 SING Y N 8 KEY C17 C15 SING Y N 9 KEY N4 C16 SING Y N 10 KEY C15 C16 DOUB Y N 11 KEY C15 C14 SING Y N 12 KEY C4 C3 SING N N 13 KEY C4 C5 DOUB Y N 14 KEY C6 C5 SING Y N 15 KEY C6 CL SING N N 16 KEY C16 C12 SING Y N 17 KEY C14 N3 DOUB Y N 18 KEY C3 C2 SING Y N 19 KEY C3 N1 DOUB Y N 20 KEY N2 C2 SING N N 21 KEY N2 C11 SING N N 22 KEY C12 C11 SING N N 23 KEY C12 C13 DOUB Y N 24 KEY N3 C13 SING Y N 25 KEY C2 C1 DOUB Y N 26 KEY N1 N SING Y N 27 KEY C11 O1 DOUB N N 28 KEY C1 N SING Y N 29 KEY N C SING N N 30 KEY C14 H1 SING N N 31 KEY C5 H2 SING N N 32 KEY C7 H3 SING N N 33 KEY C8 H4 SING N N 34 KEY C10 H5 SING N N 35 KEY C10 H6 SING N N 36 KEY C10 H7 SING N N 37 KEY C13 H8 SING N N 38 KEY N2 H9 SING N N 39 KEY N4 H10 SING N N 40 KEY C17 H11 SING N N 41 KEY C1 H12 SING N N 42 KEY C H13 SING N N 43 KEY C H14 SING N N 44 KEY C H15 SING N N 45 # # 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 KEY SMILES ACDLabs 12.01 "c4(c3nn(cc3NC(=O)c1cncc2c1nnc2)C)cc(Cl)ccc4OC" KEY InChI InChI 1.03 "InChI=1S/C18H15ClN6O2/c1-25-9-14(17(24-25)12-5-11(19)3-4-15(12)27-2)22-18(26)13-8-20-6-10-7-21-23-16(10)13/h3-9H,1-2H3,(H,21,23)(H,22,26)" KEY InChIKey InChI 1.03 NBFASNUBTMTAFQ-UHFFFAOYSA-N KEY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn[nH]c34" KEY SMILES CACTVS 3.385 "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn[nH]c34" KEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cncc4c3[nH]nc4" KEY SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cncc4c3[nH]nc4" # # 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 KEY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide" KEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(5-chloranyl-2-methoxy-phenyl)-1-methyl-pyrazol-4-yl]-1~{H}-pyrazolo[4,3-c]pyridine-7-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 KEY "Create component" 2018-11-29 RCSB KEY "Initial release" 2019-04-24 RCSB ##