data_CZ5 # _chem_comp.id CZ5 _chem_comp.name "6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2019-06-21 _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 351.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ5 _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 6F8J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 CZ5 CAF C1 C 0 1 Y N N 59.581 27.779 68.367 -4.314 1.351 -0.982 CAF CZ5 1 CZ5 CAA C2 C 0 1 Y N N 59.142 27.242 69.578 -5.686 1.540 -1.039 CAA CZ5 2 CZ5 CAB C3 C 0 1 Y N N 60.051 26.801 70.524 -6.375 1.833 0.123 CAB CZ5 3 CZ5 NAC N1 N 0 1 Y N N 61.428 26.903 70.252 -5.746 1.935 1.278 NAC CZ5 4 CZ5 CAD C4 C 0 1 Y N N 61.863 27.458 69.029 -4.444 1.763 1.376 CAD CZ5 5 CZ5 CAE C5 C 0 1 Y N N 60.953 27.888 68.058 -3.682 1.460 0.255 CAE CZ5 6 CZ5 NAH N2 N 0 1 N N N 61.463 28.433 66.922 -2.300 1.278 0.363 NAH CZ5 7 CZ5 CAK C6 C 0 1 N N N 60.850 28.398 65.712 -1.675 0.377 -0.421 CAK CZ5 8 CZ5 OAL O1 O 0 1 N N N 59.742 27.906 65.502 -2.299 -0.221 -1.276 OAL CZ5 9 CZ5 CAM C7 C 0 1 Y N N 61.456 29.103 64.635 -0.236 0.116 -0.241 CAM CZ5 10 CZ5 CAN C8 C 0 1 Y N N 61.738 30.464 64.825 0.687 1.163 -0.296 CAN CZ5 11 CZ5 NAO N3 N 0 1 Y N N 62.283 31.260 63.804 1.972 0.934 -0.136 NAO CZ5 12 CZ5 CAP C9 C 0 1 Y N N 62.551 30.741 62.589 2.447 -0.286 0.082 CAP CZ5 13 CZ5 NAX N4 N 0 1 N N N 63.062 31.649 61.728 3.815 -0.469 0.244 NAX CZ5 14 CZ5 CAY C10 C 0 1 N N N 63.694 31.375 60.562 4.658 0.569 0.076 CAY CZ5 15 CZ5 OBA O2 O 0 1 N N N 63.902 30.241 60.133 4.217 1.684 -0.124 OBA CZ5 16 CZ5 NAZ N5 N 0 1 N N N 64.156 32.457 59.909 5.990 0.371 0.131 NAZ CZ5 17 CZ5 CBB C11 C 0 1 N N N 64.929 32.379 58.661 6.907 1.500 -0.051 CBB CZ5 18 CZ5 CBC C12 C 0 1 N N N 65.946 33.521 58.590 8.351 1.007 0.057 CBC CZ5 19 CZ5 CAQ C13 C 0 1 Y N N 62.258 29.373 62.360 1.597 -1.383 0.152 CAQ CZ5 20 CZ5 CAR C14 C 0 1 Y N N 61.699 28.548 63.356 0.232 -1.192 -0.006 CAR CZ5 21 CZ5 NAS N6 N 0 1 Y N N 61.494 27.235 63.072 -0.654 -2.269 0.057 NAS CZ5 22 CZ5 NAT N7 N 0 1 Y N N 61.721 26.219 63.931 -2.035 -2.216 -0.170 NAT CZ5 23 CZ5 CAU C15 C 0 1 Y N N 61.456 25.060 63.316 -2.522 -3.421 -0.020 CAU CZ5 24 CZ5 CAV C16 C 0 1 Y N N 61.095 25.337 62.066 -1.469 -4.284 0.307 CAV CZ5 25 CZ5 CAW C17 C 0 1 Y N N 61.124 26.664 61.911 -0.329 -3.557 0.344 CAW CZ5 26 CZ5 H1 H1 H 0 1 N N N 58.851 28.120 67.648 -3.750 1.121 -1.873 H1 CZ5 27 CZ5 H2 H2 H 0 1 N N N 58.083 27.170 69.779 -6.209 1.459 -1.980 H2 CZ5 28 CZ5 H3 H3 H 0 1 N N N 59.708 26.384 71.459 -7.444 1.981 0.084 H3 CZ5 29 CZ5 H4 H4 H 0 1 N N N 62.922 27.553 68.839 -3.964 1.854 2.339 H4 CZ5 30 CZ5 H5 H5 H 0 1 N N N 62.350 28.891 66.982 -1.790 1.800 1.003 H5 CZ5 31 CZ5 H6 H6 H 0 1 N N N 61.530 30.913 65.785 0.341 2.171 -0.471 H6 CZ5 32 CZ5 H7 H7 H 0 1 N N N 62.964 32.613 61.975 4.163 -1.344 0.477 H7 CZ5 33 CZ5 H8 H8 H 0 1 N N N 63.964 33.360 60.292 6.342 -0.518 0.291 H8 CZ5 34 CZ5 H9 H9 H 0 1 N N N 64.243 32.451 57.805 6.747 1.943 -1.034 H9 CZ5 35 CZ5 H10 H10 H 0 1 N N N 65.461 31.417 58.624 6.720 2.248 0.720 H10 CZ5 36 CZ5 H11 H11 H 0 1 N N N 66.515 33.448 57.652 8.511 0.563 1.040 H11 CZ5 37 CZ5 H12 H12 H 0 1 N N N 65.417 34.485 58.624 8.538 0.259 -0.714 H12 CZ5 38 CZ5 H13 H13 H 0 1 N N N 66.636 33.451 59.444 9.033 1.846 -0.078 H13 CZ5 39 CZ5 H14 H14 H 0 1 N N N 62.470 28.949 61.390 1.995 -2.372 0.329 H14 CZ5 40 CZ5 H15 H15 H 0 1 N N N 61.523 24.076 63.756 -3.559 -3.701 -0.131 H15 CZ5 41 CZ5 H16 H16 H 0 1 N N N 60.826 24.616 61.309 -1.553 -5.344 0.494 H16 CZ5 42 CZ5 H17 H17 H 0 1 N N N 60.888 27.193 61.000 0.659 -3.931 0.567 H17 CZ5 43 # # 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 CZ5 CBC CBB SING N N 1 CZ5 CBB NAZ SING N N 2 CZ5 NAZ CAY SING N N 3 CZ5 OBA CAY DOUB N N 4 CZ5 CAY NAX SING N N 5 CZ5 NAX CAP SING N N 6 CZ5 CAW CAV DOUB Y N 7 CZ5 CAW NAS SING Y N 8 CZ5 CAV CAU SING Y N 9 CZ5 CAQ CAP DOUB Y N 10 CZ5 CAQ CAR SING Y N 11 CZ5 CAP NAO SING Y N 12 CZ5 NAS CAR SING N N 13 CZ5 NAS NAT SING Y N 14 CZ5 CAU NAT DOUB Y N 15 CZ5 CAR CAM DOUB Y N 16 CZ5 NAO CAN DOUB Y N 17 CZ5 CAM CAN SING Y N 18 CZ5 CAM CAK SING N N 19 CZ5 OAL CAK DOUB N N 20 CZ5 CAK NAH SING N N 21 CZ5 NAH CAE SING N N 22 CZ5 CAE CAF DOUB Y N 23 CZ5 CAE CAD SING Y N 24 CZ5 CAF CAA SING Y N 25 CZ5 CAD NAC DOUB Y N 26 CZ5 CAA CAB DOUB Y N 27 CZ5 NAC CAB SING Y N 28 CZ5 CAF H1 SING N N 29 CZ5 CAA H2 SING N N 30 CZ5 CAB H3 SING N N 31 CZ5 CAD H4 SING N N 32 CZ5 NAH H5 SING N N 33 CZ5 CAN H6 SING N N 34 CZ5 NAX H7 SING N N 35 CZ5 NAZ H8 SING N N 36 CZ5 CBB H9 SING N N 37 CZ5 CBB H10 SING N N 38 CZ5 CBC H11 SING N N 39 CZ5 CBC H12 SING N N 40 CZ5 CBC H13 SING N N 41 CZ5 CAQ H14 SING N N 42 CZ5 CAU H15 SING N N 43 CZ5 CAV H16 SING N N 44 CZ5 CAW H17 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 CZ5 InChI InChI 1.03 "InChI=1S/C17H17N7O2/c1-2-19-17(26)23-15-9-14(24-8-4-7-21-24)13(11-20-15)16(25)22-12-5-3-6-18-10-12/h3-11H,2H2,1H3,(H,22,25)(H2,19,20,23,26)" CZ5 InChIKey InChI 1.03 JCTRAYIUGCXVJI-UHFFFAOYSA-N CZ5 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3" CZ5 SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3" CZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3" CZ5 SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3" # _pdbx_chem_comp_identifier.comp_id CZ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-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 CZ5 "Create component" 2017-12-13 EBI CZ5 "Initial release" 2019-06-26 RCSB ##