data_1VC # _chem_comp.id 1VC _chem_comp.name "methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-17 _chem_comp.pdbx_modified_date 2014-02-14 _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 379.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VC _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 4L7U _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 1VC CD1 CD1 C 0 1 Y N N 23.397 -1.018 14.725 -4.882 2.096 0.910 CD1 1VC 1 1VC CE1 CE1 C 0 1 Y N N 23.612 0.228 14.150 -4.660 3.356 1.432 CE1 1VC 2 1VC CZ CZ C 0 1 Y N N 23.322 0.417 12.819 -3.723 4.190 0.852 CZ 1VC 3 1VC CE2 CE2 C 0 1 Y N N 22.821 -0.644 12.058 -3.008 3.764 -0.252 CE2 1VC 4 1VC CD2 CD2 C 0 1 Y N N 22.642 -1.889 12.628 -3.229 2.503 -0.774 CD2 1VC 5 1VC CG CG C 0 1 Y N N 22.923 -2.047 13.969 -4.161 1.667 -0.190 CG 1VC 6 1VC CB CB C 0 1 N N N 22.741 -3.168 14.596 -4.402 0.293 -0.759 CB 1VC 7 1VC CA CA C 0 1 N N S 21.254 -3.240 15.024 -3.461 -0.710 -0.088 CA 1VC 8 1VC C C C 0 1 N N N 20.186 -2.262 15.652 -3.785 -2.101 -0.567 C 1VC 9 1VC O O O 0 1 N N N 19.264 -2.771 16.369 -2.944 -2.755 -1.138 O 1VC 10 1VC OAT OAT O 0 1 N N N 20.267 -0.912 15.430 -5.008 -2.615 -0.359 OAT 1VC 11 1VC CAA CAA C 0 1 N N N 20.626 -0.293 16.678 -5.249 -3.961 -0.848 CAA 1VC 12 1VC N N N 0 1 N N N 20.565 -3.968 14.008 -2.075 -0.385 -0.433 N 1VC 13 1VC CAU CAU C 0 1 N N N 19.855 -3.498 12.992 -1.071 -0.760 0.384 CAU 1VC 14 1VC OAB OAB O 0 1 N N N 19.607 -2.356 12.640 -1.316 -1.367 1.406 OAB 1VC 15 1VC CAN CAN C 0 1 N N N 19.300 -4.522 12.180 0.354 -0.426 0.029 CAN 1VC 16 1VC CAO CAO C 0 1 N N N 18.424 -5.236 13.126 1.289 -0.962 1.115 CAO 1VC 17 1VC CAX CAX C 0 1 N N N 17.696 -5.999 12.400 2.715 -0.627 0.761 CAX 1VC 18 1VC NAQ NAQ N 0 1 N N N 18.231 -7.205 12.162 2.940 0.023 -0.340 NAQ 1VC 19 1VC CAZ CAZ C 0 1 Y N N 17.485 -8.031 11.464 4.197 0.359 -0.724 CAZ 1VC 20 1VC CAL CAL C 0 1 Y N N 18.015 -9.279 11.253 4.438 1.059 -1.909 CAL 1VC 21 1VC CAH CAH C 0 1 Y N N 17.253 -10.193 10.540 5.731 1.378 -2.260 CAH 1VC 22 1VC CAI CAI C 0 1 Y N N 15.986 -9.873 10.056 6.799 1.014 -1.450 CAI 1VC 23 1VC CAM CAM C 0 1 Y N N 15.496 -8.605 10.260 6.586 0.323 -0.278 CAM 1VC 24 1VC CBA CBA C 0 1 Y N N 16.197 -7.674 10.962 5.285 -0.010 0.096 CBA 1VC 25 1VC CAY CAY C 0 1 N N N 15.649 -6.384 11.190 4.997 -0.746 1.336 CAY 1VC 26 1VC OAD OAD O 0 1 N N N 14.558 -5.991 10.761 5.889 -1.094 2.087 OAD 1VC 27 1VC NAS NAS N 0 1 N N N 16.418 -5.526 11.947 3.700 -1.018 1.612 NAS 1VC 28 1VC H1 H1 H 0 1 N N N 23.606 -1.171 15.773 -5.614 1.444 1.363 H1 1VC 29 1VC H2 H2 H 0 1 N N N 24.004 1.041 14.743 -5.220 3.689 2.294 H2 1VC 30 1VC H3 H3 H 0 1 N N N 23.481 1.383 12.362 -3.551 5.175 1.260 H3 1VC 31 1VC H4 H4 H 0 1 N N N 22.573 -0.489 11.018 -2.279 4.418 -0.708 H4 1VC 32 1VC H5 H5 H 0 1 N N N 22.290 -2.721 12.036 -2.670 2.170 -1.636 H5 1VC 33 1VC H6 H6 H 0 1 N N N 22.979 -4.011 13.931 -5.436 -0.000 -0.576 H6 1VC 34 1VC H7 H7 H 0 1 N N N 23.388 -3.208 15.485 -4.213 0.306 -1.833 H7 1VC 35 1VC H8 H8 H 0 1 N N N 21.316 -3.995 15.822 -3.588 -0.659 0.993 H8 1VC 36 1VC H9 H9 H 0 1 N N N 20.701 0.796 16.540 -6.273 -4.254 -0.615 H9 1VC 37 1VC H10 H10 H 0 1 N N N 19.856 -0.515 17.432 -5.099 -3.988 -1.927 H10 1VC 38 1VC H11 H11 H 0 1 N N N 21.595 -0.687 17.017 -4.556 -4.651 -0.367 H11 1VC 39 1VC H12 H12 H 0 1 N N N 20.626 -4.964 14.071 -1.880 0.101 -1.250 H12 1VC 40 1VC H13 H13 H 0 1 N N N 18.723 -4.099 11.345 0.608 -0.884 -0.927 H13 1VC 41 1VC H14 H14 H 0 1 N N N 20.084 -5.185 11.785 0.466 0.656 -0.045 H14 1VC 42 1VC H15 H15 H 0 1 N N N 19.022 -5.831 13.832 1.036 -0.503 2.072 H15 1VC 43 1VC H16 H16 H 0 1 N N N 17.799 -4.524 13.685 1.178 -2.043 1.190 H16 1VC 44 1VC H17 H17 H 0 1 N N N 18.993 -9.541 11.629 3.616 1.347 -2.546 H17 1VC 45 1VC H18 H18 H 0 1 N N N 17.652 -11.179 10.355 5.916 1.919 -3.176 H18 1VC 46 1VC H19 H19 H 0 1 N N N 15.398 -10.610 9.529 7.805 1.274 -1.743 H19 1VC 47 1VC H20 H20 H 0 1 N N N 14.531 -8.341 9.853 7.420 0.042 0.347 H20 1VC 48 1VC H21 H21 H 0 1 N N N 16.097 -4.606 12.173 3.472 -1.502 2.421 H21 1VC 49 # 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 1VC CAI CAM DOUB Y N 1 1VC CAI CAH SING Y N 2 1VC CAM CBA SING Y N 3 1VC CAH CAL DOUB Y N 4 1VC OAD CAY DOUB N N 5 1VC CBA CAY SING N N 6 1VC CBA CAZ DOUB Y N 7 1VC CAY NAS SING N N 8 1VC CAL CAZ SING Y N 9 1VC CAZ NAQ SING N N 10 1VC NAS CAX SING N N 11 1VC CE2 CD2 DOUB Y N 12 1VC CE2 CZ SING Y N 13 1VC NAQ CAX DOUB N N 14 1VC CAN CAU SING N N 15 1VC CAN CAO SING N N 16 1VC CAX CAO SING N N 17 1VC CD2 CG SING Y N 18 1VC OAB CAU DOUB N N 19 1VC CZ CE1 DOUB Y N 20 1VC CAU N SING N N 21 1VC CG CB SING N N 22 1VC CG CD1 DOUB Y N 23 1VC N CA SING N N 24 1VC CE1 CD1 SING Y N 25 1VC CB CA SING N N 26 1VC CA C SING N N 27 1VC OAT C SING N N 28 1VC OAT CAA SING N N 29 1VC C O DOUB N N 30 1VC CD1 H1 SING N N 31 1VC CE1 H2 SING N N 32 1VC CZ H3 SING N N 33 1VC CE2 H4 SING N N 34 1VC CD2 H5 SING N N 35 1VC CB H6 SING N N 36 1VC CB H7 SING N N 37 1VC CA H8 SING N N 38 1VC CAA H9 SING N N 39 1VC CAA H10 SING N N 40 1VC CAA H11 SING N N 41 1VC N H12 SING N N 42 1VC CAN H13 SING N N 43 1VC CAN H14 SING N N 44 1VC CAO H15 SING N N 45 1VC CAO H16 SING N N 46 1VC CAL H17 SING N N 47 1VC CAH H18 SING N N 48 1VC CAI H19 SING N N 49 1VC CAM H20 SING N N 50 1VC NAS H21 SING N N 51 # 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 1VC SMILES ACDLabs 12.01 "O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3" 1VC InChI InChI 1.03 "InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1" 1VC InChIKey InChI 1.03 VBHDTUSGPSUCNL-KRWDZBQOSA-N 1VC SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" 1VC SMILES CACTVS 3.370 "COC(=O)[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" 1VC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" 1VC SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)C(Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" # 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 1VC "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate" 1VC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2S)-2-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-3-phenyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VC "Create component" 2013-06-17 RCSB 1VC "Initial release" 2014-02-19 RCSB #