data_PWV # _chem_comp.id PWV _chem_comp.name "5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2020-02-28 _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 354.790 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWV _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 6U4J _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 PWV O1 O1 O 0 1 N N N 13.276 -2.057 20.067 -0.476 -2.691 -0.451 O1 PWV 1 PWV C1 C1 C 0 1 N N N 13.456 -2.897 20.971 -1.300 -1.796 -0.371 C1 PWV 2 PWV N1 N1 N 0 1 N N N 14.220 -3.995 20.737 -2.536 -2.081 0.075 N1 PWV 3 PWV C2 C2 C 0 1 Y N N 14.485 -4.981 21.666 -3.497 -1.097 0.180 C2 PWV 4 PWV C3 C3 C 0 1 Y N N 15.177 -6.145 21.302 -4.775 -1.394 0.642 C3 PWV 5 PWV C4 C4 C 0 1 Y N N 15.371 -7.141 22.230 -5.719 -0.396 0.739 C4 PWV 6 PWV C5 C5 C 0 1 Y N N 14.920 -6.952 23.535 -5.410 0.910 0.380 C5 PWV 7 PWV CL1 CL1 CL 0 0 N N N 15.182 -8.240 24.675 -6.618 2.150 0.512 CL1 PWV 8 PWV C6 C6 C 0 1 Y N N 14.309 -5.795 23.942 -4.151 1.227 -0.080 C6 PWV 9 PWV C7 C7 C 0 1 Y N N 14.028 -4.791 22.982 -3.181 0.225 -0.184 C7 PWV 10 PWV C8 C8 C 0 1 N N N 13.347 -3.566 23.304 -1.832 0.525 -0.669 C8 PWV 11 PWV C9 C9 C 0 1 N N N 13.089 -2.617 22.336 -0.931 -0.485 -0.743 C9 PWV 12 PWV C10 C10 C 0 1 N N S 12.277 -1.361 22.624 0.467 -0.209 -1.232 C10 PWV 13 PWV C11 C11 C 0 1 N N N 13.056 -0.046 22.547 0.701 -0.946 -2.553 C11 PWV 14 PWV N2 N2 N 0 1 N N N 11.598 -1.346 23.902 1.434 -0.676 -0.235 N2 PWV 15 PWV C12 C12 C 0 1 N N N 10.526 -2.112 24.210 2.703 -0.105 -0.175 C12 PWV 16 PWV C13 C13 C 0 1 N N N 9.898 -2.908 23.235 3.054 0.903 -1.048 C13 PWV 17 PWV C14 C14 C 0 1 N N N 8.825 -3.693 23.609 4.333 1.462 -0.969 C14 PWV 18 PWV C15 C15 C 0 1 N N N 8.371 -3.625 24.930 5.226 1.003 -0.027 C15 PWV 19 PWV C16 C16 C 0 1 N N N 7.285 -4.456 25.358 6.536 1.577 0.050 C16 PWV 20 PWV N3 N3 N 0 1 N N N 6.449 -5.117 25.754 7.574 2.033 0.111 N3 PWV 21 PWV N4 N4 N 0 1 N N N 8.963 -2.796 25.884 4.872 -0.002 0.839 N4 PWV 22 PWV C17 C17 C 0 1 N N N 8.474 -2.744 27.275 5.837 -0.475 1.834 C17 PWV 23 PWV C18 C18 C 0 1 N N N 10.057 -1.992 25.538 3.644 -0.553 0.788 C18 PWV 24 PWV O2 O2 O 0 1 N N N 10.571 -1.303 26.413 3.342 -1.441 1.567 O2 PWV 25 PWV H1 H1 H 0 1 N N N 14.619 -4.097 19.826 -2.755 -2.992 0.327 H1 PWV 26 PWV H2 H2 H 0 1 N N N 15.556 -6.259 20.297 -5.027 -2.406 0.924 H2 PWV 27 PWV H3 H3 H 0 1 N N N 15.867 -8.059 21.951 -6.710 -0.631 1.099 H3 PWV 28 PWV H4 H4 H 0 1 N N N 14.045 -5.650 24.979 -3.915 2.243 -0.359 H4 PWV 29 PWV H5 H5 H 0 1 N N N 13.032 -3.386 24.321 -1.560 1.530 -0.956 H5 PWV 30 PWV H6 H6 H 0 1 N N N 11.504 -1.307 21.844 0.593 0.862 -1.387 H6 PWV 31 PWV H7 H7 H 0 1 N N N 12.382 0.794 22.770 -0.019 -0.599 -3.294 H7 PWV 32 PWV H8 H8 H 0 1 N N N 13.876 -0.062 23.280 1.712 -0.747 -2.906 H8 PWV 33 PWV H9 H9 H 0 1 N N N 13.471 0.076 21.535 0.575 -2.018 -2.398 H9 PWV 34 PWV H10 H10 H 0 1 N N N 10.248 -2.905 22.213 2.348 1.257 -1.784 H10 PWV 35 PWV H11 H11 H 0 1 N N N 8.346 -4.347 22.895 4.621 2.252 -1.647 H11 PWV 36 PWV H13 H13 H 0 1 N N N 9.081 -2.030 27.851 6.767 0.084 1.732 H13 PWV 37 PWV H14 H14 H 0 1 N N N 7.423 -2.421 27.282 5.431 -0.325 2.835 H14 PWV 38 PWV H15 H15 H 0 1 N N N 8.554 -3.743 27.729 6.031 -1.536 1.676 H15 PWV 39 PWV H16 H16 H 0 1 N N N 12.296 -1.576 24.580 1.191 -1.383 0.383 H16 PWV 40 # # 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 PWV O1 C1 DOUB N N 1 PWV N1 C1 SING N N 2 PWV N1 C2 SING N N 3 PWV C1 C9 SING N N 4 PWV C3 C2 DOUB Y N 5 PWV C3 C4 SING Y N 6 PWV C2 C7 SING Y N 7 PWV C4 C5 DOUB Y N 8 PWV C9 C10 SING N N 9 PWV C9 C8 DOUB N N 10 PWV C11 C10 SING N N 11 PWV C10 N2 SING N N 12 PWV C7 C8 SING N N 13 PWV C7 C6 DOUB Y N 14 PWV C13 C14 SING N N 15 PWV C13 C12 DOUB N N 16 PWV C5 C6 SING Y N 17 PWV C5 CL1 SING N N 18 PWV C14 C15 DOUB N N 19 PWV N2 C12 SING N N 20 PWV C12 C18 SING N N 21 PWV C15 C16 SING N N 22 PWV C15 N4 SING N N 23 PWV C16 N3 TRIP N N 24 PWV C18 N4 SING N N 25 PWV C18 O2 DOUB N N 26 PWV N4 C17 SING N N 27 PWV N1 H1 SING N N 28 PWV C3 H2 SING N N 29 PWV C4 H3 SING N N 30 PWV C6 H4 SING N N 31 PWV C8 H5 SING N N 32 PWV C10 H6 SING N N 33 PWV C11 H7 SING N N 34 PWV C11 H8 SING N N 35 PWV C11 H9 SING N N 36 PWV C13 H10 SING N N 37 PWV C14 H11 SING N N 38 PWV C17 H13 SING N N 39 PWV C17 H14 SING N N 40 PWV C17 H15 SING N N 41 PWV N2 H16 SING N N 42 # # 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 PWV SMILES ACDLabs 12.01 "O=C1C(=Cc2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C)=O)C" PWV InChI InChI 1.03 "InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1" PWV InChIKey InChI 1.03 NEQYWYXGTJDAKR-JTQLQIEISA-N PWV SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O" PWV SMILES CACTVS 3.385 "C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O" PWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N" PWV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N" # # 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 PWV "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile" PWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[[(1~{S})-1-(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxidanylidene-pyridine-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PWV "Create component" 2019-08-27 RCSB PWV "Initial release" 2020-03-04 RCSB ##