data_34I # _chem_comp.id 34I _chem_comp.name "N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-31 _chem_comp.pdbx_modified_date 2013-05-03 _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 378.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34I _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 3RTP _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 34I C1 C1 C 0 1 Y N N 23.082 4.335 32.363 -3.019 -0.002 1.756 C1 34I 1 34I C2 C2 C 0 1 Y N N 23.534 5.222 31.381 -3.626 -0.243 0.530 C2 34I 2 34I C3 C3 C 0 1 Y N N 24.879 5.214 31.023 -4.993 -0.046 0.385 C3 34I 3 34I C4 C4 C 0 1 Y N N 25.772 4.344 31.650 -5.745 0.388 1.457 C4 34I 4 34I C5 C5 C 0 1 Y N N 25.316 3.467 32.633 -5.139 0.626 2.677 C5 34I 5 34I C6 C6 C 0 1 Y N N 23.968 3.462 32.990 -3.778 0.432 2.826 C6 34I 6 34I C7 C7 C 0 1 N N N 25.370 6.167 29.959 -5.650 -0.307 -0.946 C7 34I 7 34I C8 C8 C 0 1 N N N 24.595 7.471 30.119 -4.683 0.053 -2.073 C8 34I 8 34I C9 C9 C 0 1 N N N 23.102 7.206 30.172 -3.337 -0.567 -1.811 C9 34I 9 34I N10 N10 N 0 1 N N N 22.656 6.069 30.758 -2.864 -0.682 -0.557 N10 34I 10 34I C11 C11 C 0 1 N N N 21.269 5.606 30.741 -1.543 -1.272 -0.328 C11 34I 11 34I C12 C12 C 0 1 N N N 20.309 6.408 31.592 -0.497 -0.188 -0.355 C12 34I 12 34I O13 O13 O 0 1 N N N 19.283 5.864 31.955 -0.823 0.965 -0.546 O13 34I 13 34I N14 N14 N 0 1 N N N 20.604 7.609 31.868 0.801 -0.498 -0.166 N14 34I 14 34I C15 C15 C 0 1 Y N N 19.815 8.444 32.618 1.766 0.502 -0.191 C15 34I 15 34I S16 S16 S 0 1 Y N N 18.364 8.064 33.284 1.437 2.208 -0.448 S16 34I 16 34I C17 C17 C 0 1 Y N N 17.966 9.483 34.032 3.137 2.624 -0.315 C17 34I 17 34I C18 C18 C 0 1 Y N N 19.031 10.344 33.763 3.880 1.524 -0.091 C18 34I 18 34I C19 C19 C 0 1 Y N N 20.121 9.754 32.930 3.101 0.301 -0.013 C19 34I 19 34I C20 C20 C 0 1 Y N N 21.365 10.464 32.510 3.695 -1.025 0.232 C20 34I 20 34I N21 N21 N 0 1 Y N N 21.447 11.797 32.413 5.016 -1.291 0.417 N21 34I 21 34I N22 N22 N 0 1 Y N N 22.775 12.001 32.005 5.112 -2.678 0.614 N22 34I 22 34I C23 C23 C 0 1 Y N N 23.378 10.787 31.895 3.900 -3.161 0.542 C23 34I 23 34I N24 N24 N 0 1 Y N N 22.498 9.811 32.216 3.042 -2.169 0.317 N24 34I 24 34I C25 C25 C 0 1 N N N 19.042 11.598 34.223 5.304 1.557 0.060 C25 34I 25 34I O26 O26 O 0 1 N N N 22.360 8.040 29.663 -2.670 -0.967 -2.742 O26 34I 26 34I N27 N27 N 0 1 N N N 19.006 12.704 34.571 6.433 1.584 0.181 N27 34I 27 34I H1 H1 H 0 1 N N N 22.038 4.327 32.638 -1.957 -0.159 1.874 H1 34I 28 34I H4 H4 H 0 1 N N N 26.816 4.350 31.374 -6.808 0.542 1.344 H4 34I 29 34I H5 H5 H 0 1 N N N 26.006 2.792 33.118 -5.729 0.966 3.516 H5 34I 30 34I H6 H6 H 0 1 N N N 23.612 2.783 33.751 -3.308 0.614 3.781 H6 34I 31 34I H7 H7 H 0 1 N N N 26.448 6.349 30.082 -5.916 -1.362 -1.018 H7 34I 32 34I H7A H7A H 0 1 N N N 25.194 5.742 28.960 -6.551 0.301 -1.031 H7A 34I 33 34I H8 H8 H 0 1 N N N 24.906 7.961 31.053 -5.075 -0.320 -3.020 H8 34I 34 34I H8A H8A H 0 1 N N N 24.813 8.126 29.262 -4.578 1.136 -2.128 H8A 34I 35 34I H11 H11 H 0 1 N N N 20.914 5.658 29.701 -1.529 -1.767 0.643 H11 34I 36 34I H11A H11A H 0 0 N N N 21.260 4.572 31.115 -1.330 -2.001 -1.110 H11A 34I 37 34I HN14 HN14 H 0 0 N N N 21.467 7.971 31.517 1.062 -1.420 -0.014 HN14 34I 38 34I H17 H17 H 0 1 N N N 17.076 9.697 34.604 3.533 3.625 -0.402 H17 34I 39 34I H23 H23 H 0 1 N N N 24.404 10.627 31.597 3.635 -4.202 0.651 H23 34I 40 34I HN21 HN21 H 0 0 N N N 20.737 12.479 32.588 5.746 -0.652 0.414 HN21 34I 41 # 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 34I C2 C1 DOUB Y N 1 34I C1 C6 SING Y N 2 34I C1 H1 SING N N 3 34I N10 C2 SING N N 4 34I C3 C2 SING Y N 5 34I C7 C3 SING N N 6 34I C3 C4 DOUB Y N 7 34I C4 C5 SING Y N 8 34I C4 H4 SING N N 9 34I C5 C6 DOUB Y N 10 34I C5 H5 SING N N 11 34I C6 H6 SING N N 12 34I C7 C8 SING N N 13 34I C7 H7 SING N N 14 34I C7 H7A SING N N 15 34I C8 C9 SING N N 16 34I C8 H8 SING N N 17 34I C8 H8A SING N N 18 34I O26 C9 DOUB N N 19 34I C9 N10 SING N N 20 34I C11 N10 SING N N 21 34I C11 C12 SING N N 22 34I C11 H11 SING N N 23 34I C11 H11A SING N N 24 34I C12 N14 SING N N 25 34I C12 O13 DOUB N N 26 34I N14 C15 SING N N 27 34I N14 HN14 SING N N 28 34I C15 C19 DOUB Y N 29 34I C15 S16 SING Y N 30 34I S16 C17 SING Y N 31 34I C18 C17 DOUB Y N 32 34I C17 H17 SING N N 33 34I C19 C18 SING Y N 34 34I C18 C25 SING N N 35 34I C20 C19 SING Y N 36 34I N24 C20 DOUB Y N 37 34I N21 C20 SING Y N 38 34I N22 N21 SING Y N 39 34I C23 N22 DOUB Y N 40 34I C23 N24 SING Y N 41 34I C23 H23 SING N N 42 34I C25 N27 TRIP N N 43 34I N21 HN21 SING N N 44 # 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 34I SMILES ACDLabs 12.01 "N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O" 34I SMILES_CANONICAL CACTVS 3.370 "O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4" 34I SMILES CACTVS 3.370 "O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4" 34I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4" 34I SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4" 34I InChI InChI 1.03 "InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)" 34I InChIKey InChI 1.03 WNRCGOJLZOLSJN-UHFFFAOYSA-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 34I "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide" 34I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxidanylidene-3,4-dihydroquinolin-1-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 34I "Create component" 2011-05-31 RCSB 34I "Modify aromatic_flag" 2011-06-04 RCSB 34I "Modify descriptor" 2011-06-04 RCSB 34I "Initial release" 2013-05-08 RCSB #