data_N9G # _chem_comp.id N9G _chem_comp.name "6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2020-02-07 _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 390.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9G _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 6OVA _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 N9G C4 C1 C 0 1 N N N 25.410 -27.315 4.990 6.528 -0.508 0.204 C4 N9G 1 N9G C6 C2 C 0 1 Y N N 26.238 -26.081 4.883 5.067 -0.698 0.121 C6 N9G 2 N9G C7 C3 C 0 1 Y N N 27.659 -26.142 4.817 4.522 -1.987 0.013 C7 N9G 3 N9G C8 C4 C 0 1 Y N N 28.374 -24.970 4.717 3.161 -2.116 -0.061 C8 N9G 4 N9G C13 C5 C 0 1 Y N N 25.683 -20.065 5.203 -2.004 1.001 0.220 C13 N9G 5 N9G C15 C6 C 0 1 Y N N 27.701 -19.029 4.350 -0.003 2.312 0.276 C15 N9G 6 N9G C20 C7 C 0 1 N N S 22.453 -19.121 6.721 -5.558 -0.009 0.253 C20 N9G 7 N9G C21 C8 C 0 1 N N N 21.708 -17.843 6.621 -6.195 -0.981 1.157 C21 N9G 8 N9G C24 C9 C 0 1 N N N 22.956 -18.648 9.280 -5.262 -0.245 -2.336 C24 N9G 9 N9G C26 C10 C 0 1 N N N 23.838 -18.859 6.201 -4.070 -0.265 0.164 C26 N9G 10 N9G C1 C11 C 0 1 N N N 24.083 -28.971 6.239 8.521 0.859 -0.105 C1 N9G 11 N9G N2 N1 N 0 1 N N N 24.900 -27.746 6.181 7.092 0.606 -0.304 N2 N9G 12 N9G C3 C12 C 0 1 N N N 25.153 -27.011 7.434 6.276 1.564 -1.054 C3 N9G 13 N9G O5 O1 O 0 1 N N N 25.178 -27.954 3.980 7.222 -1.354 0.734 O5 N9G 14 N9G C9 C13 C 0 1 Y N N 27.665 -23.746 4.686 2.363 -0.975 -0.026 C9 N9G 15 N9G N10 N2 N 0 1 N N N 28.360 -22.541 4.592 0.985 -1.102 -0.100 N10 N9G 16 N9G C11 C14 C 0 1 Y N N 27.685 -21.325 4.674 0.173 0.020 0.043 C11 N9G 17 N9G C12 C15 C 0 1 Y N N 26.363 -21.282 5.152 -1.206 -0.130 0.077 C12 N9G 18 N9G C14 C16 C 0 1 Y N N 26.393 -18.924 4.803 -1.380 2.245 0.319 C14 N9G 19 N9G N16 N3 N 0 1 Y N N 28.313 -20.210 4.300 0.726 1.220 0.145 N16 N9G 20 N9G N17 N4 N 0 1 N N N 24.376 -19.992 5.704 -3.395 0.894 0.259 N17 N9G 21 N9G C18 C17 C 0 1 N N N 23.401 -21.106 5.855 -4.309 2.032 0.407 C18 N9G 22 N9G C19 C18 C 0 1 N N N 22.012 -20.390 5.952 -5.667 1.421 0.832 C19 N9G 23 N9G N22 N5 N 0 1 N N N 21.191 -16.822 6.647 -6.687 -1.731 1.854 N22 N9G 24 N9G C23 C19 C 0 1 N N N 22.477 -19.595 8.186 -6.196 -0.074 -1.136 C23 N9G 25 N9G C25 C20 C 0 1 N N N 21.462 -19.027 9.186 -6.140 -1.412 -1.878 C25 N9G 26 N9G O27 O2 O 0 1 N N N 24.363 -17.770 6.255 -3.559 -1.357 0.029 O27 N9G 27 N9G N28 N6 N 0 1 Y N N 26.323 -23.716 4.747 2.904 0.232 0.077 N28 N9G 28 N9G C29 C21 C 0 1 Y N N 25.600 -24.823 4.838 4.207 0.400 0.156 C29 N9G 29 N9G H1 H1 H 0 1 N N N 28.168 -27.094 4.845 5.162 -2.857 -0.012 H1 N9G 30 N9G H2 H2 H 0 1 N N N 29.453 -24.984 4.663 2.711 -3.094 -0.145 H2 N9G 31 N9G H3 H3 H 0 1 N N N 28.229 -18.141 4.034 0.485 3.273 0.352 H3 N9G 32 N9G H4 H4 H 0 1 N N N 23.569 -19.031 10.109 -5.536 0.258 -3.263 H4 N9G 33 N9G H5 H5 H 0 1 N N N 23.282 -17.630 9.022 -4.193 -0.311 -2.135 H5 N9G 34 N9G H6 H6 H 0 1 N N N 23.766 -29.152 7.277 9.086 0.418 -0.927 H6 N9G 35 N9G H7 H7 H 0 1 N N N 23.195 -28.850 5.601 8.700 1.933 -0.077 H7 N9G 36 N9G H8 H8 H 0 1 N N N 24.677 -29.825 5.882 8.842 0.412 0.836 H8 N9G 37 N9G H9 H9 H 0 1 N N N 24.654 -27.526 8.269 5.272 1.160 -1.186 H9 N9G 38 N9G H10 H10 H 0 1 N N N 26.236 -26.970 7.623 6.220 2.503 -0.503 H10 N9G 39 N9G H11 H11 H 0 1 N N N 24.758 -25.988 7.345 6.728 1.741 -2.029 H11 N9G 40 N9G H12 H12 H 0 1 N N N 29.352 -22.550 4.465 0.586 -1.973 -0.251 H12 N9G 41 N9G H13 H13 H 0 1 N N N 25.876 -22.189 5.479 -1.653 -1.109 -0.006 H13 N9G 42 N9G H14 H14 H 0 1 N N N 25.918 -17.955 4.848 -1.968 3.144 0.427 H14 N9G 43 N9G H15 H15 H 0 1 N N N 23.435 -21.775 4.983 -3.944 2.711 1.178 H15 N9G 44 N9G H16 H16 H 0 1 N N N 23.607 -21.684 6.768 -4.413 2.559 -0.542 H16 N9G 45 N9G H17 H17 H 0 1 N N N 21.600 -20.150 4.960 -6.497 1.963 0.381 H17 N9G 46 N9G H18 H18 H 0 1 N N N 21.280 -20.983 6.519 -5.761 1.397 1.918 H18 N9G 47 N9G H19 H19 H 0 1 N N N 22.737 -20.654 8.331 -7.086 0.541 -1.274 H19 N9G 48 N9G H20 H20 H 0 1 N N N 20.723 -18.281 8.859 -6.992 -1.676 -2.504 H20 N9G 49 N9G H21 H21 H 0 1 N N N 21.010 -19.682 9.946 -5.648 -2.245 -1.377 H21 N9G 50 N9G H22 H22 H 0 1 N N N 24.522 -24.762 4.878 4.614 1.397 0.239 H22 N9G 51 # # 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 N9G O5 C4 DOUB N N 1 N9G N16 C15 DOUB Y N 2 N9G N16 C11 SING Y N 3 N9G C15 C14 SING Y N 4 N9G N10 C11 SING N N 5 N9G N10 C9 SING N N 6 N9G C11 C12 DOUB Y N 7 N9G C9 C8 DOUB Y N 8 N9G C9 N28 SING Y N 9 N9G C8 C7 SING Y N 10 N9G N28 C29 DOUB Y N 11 N9G C14 C13 DOUB Y N 12 N9G C7 C6 DOUB Y N 13 N9G C29 C6 SING Y N 14 N9G C6 C4 SING N N 15 N9G C4 N2 SING N N 16 N9G C12 C13 SING Y N 17 N9G C13 N17 SING N N 18 N9G N17 C18 SING N N 19 N9G N17 C26 SING N N 20 N9G C18 C19 SING N N 21 N9G C19 C20 SING N N 22 N9G N2 C1 SING N N 23 N9G N2 C3 SING N N 24 N9G C26 O27 DOUB N N 25 N9G C26 C20 SING N N 26 N9G C21 N22 TRIP N N 27 N9G C21 C20 SING N N 28 N9G C20 C23 SING N N 29 N9G C23 C25 SING N N 30 N9G C23 C24 SING N N 31 N9G C25 C24 SING N N 32 N9G C7 H1 SING N N 33 N9G C8 H2 SING N N 34 N9G C15 H3 SING N N 35 N9G C24 H4 SING N N 36 N9G C24 H5 SING N N 37 N9G C1 H6 SING N N 38 N9G C1 H7 SING N N 39 N9G C1 H8 SING N N 40 N9G C3 H9 SING N N 41 N9G C3 H10 SING N N 42 N9G C3 H11 SING N N 43 N9G N10 H12 SING N N 44 N9G C12 H13 SING N N 45 N9G C14 H14 SING N N 46 N9G C18 H15 SING N N 47 N9G C18 H16 SING N N 48 N9G C19 H17 SING N N 49 N9G C19 H18 SING N N 50 N9G C23 H19 SING N N 51 N9G C25 H20 SING N N 52 N9G C25 H21 SING N N 53 N9G C29 H22 SING N N 54 # # 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 N9G SMILES ACDLabs 12.01 "C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O" N9G InChI InChI 1.03 "InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1" N9G InChIKey InChI 1.03 CFHPNFDEUWSEIR-OAQYLSRUSA-N N9G SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1" N9G SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1" N9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4" N9G SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4" # # 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 N9G "SYSTEMATIC NAME" ACDLabs 12.01 "6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide" N9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]pyridin-2-yl]amino]-~{N},~{N}-dimethyl-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 N9G "Create component" 2019-05-08 RCSB N9G "Initial release" 2020-02-12 RCSB ##