data_1V9 # _chem_comp.id 1V9 _chem_comp.name "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O2" _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 335.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V9 _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 4L70 _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 1V9 CAI CAI C 0 1 Y N N 24.444 -1.834 12.193 5.813 -0.054 -1.018 CAI 1V9 1 1V9 CAE CAE C 0 1 Y N N 25.216 -0.885 11.513 6.736 -1.052 -1.264 CAE 1V9 2 1V9 CAD CAD C 0 1 Y N N 25.329 0.416 12.018 6.612 -2.278 -0.637 CAD 1V9 3 1V9 CAF CAF C 0 1 Y N N 24.649 0.725 13.195 5.565 -2.505 0.235 CAF 1V9 4 1V9 CAJ CAJ C 0 1 Y N N 23.870 -0.195 13.864 4.641 -1.506 0.482 CAJ 1V9 5 1V9 CAT CAT C 0 1 Y N N 23.756 -1.493 13.376 4.765 -0.281 -0.146 CAT 1V9 6 1V9 CAY CAY C 0 1 N N S 22.968 -2.410 14.082 3.762 0.810 0.127 CAY 1V9 7 1V9 CAM CAM C 0 1 N N N 23.920 -3.275 14.878 4.097 1.491 1.456 CAM 1V9 8 1V9 CAA CAA C 0 1 N N N 23.059 -3.897 15.986 3.156 2.677 1.673 CAA 1V9 9 1V9 NAQ NAQ N 0 1 N N N 22.056 -3.183 13.166 2.418 0.230 0.201 NAQ 1V9 10 1V9 CAS CAS C 0 1 N N N 20.710 -3.034 13.230 1.340 0.993 -0.065 CAS 1V9 11 1V9 OAB OAB O 0 1 N N N 20.147 -2.250 13.999 1.481 2.159 -0.367 OAB 1V9 12 1V9 CAN CAN C 0 1 N N N 19.854 -3.898 12.294 -0.042 0.397 0.011 CAN 1V9 13 1V9 CAO CAO C 0 1 N N N 19.097 -4.882 13.205 -1.079 1.467 -0.335 CAO 1V9 14 1V9 CAU CAU C 0 1 N N N 18.178 -5.690 12.502 -2.461 0.871 -0.259 CAU 1V9 15 1V9 NAP NAP N 0 1 N N N 18.530 -6.931 12.152 -2.575 -0.381 0.067 NAP 1V9 16 1V9 CAW CAW C 0 1 Y N N 17.692 -7.728 11.473 -3.786 -0.985 0.156 CAW 1V9 17 1V9 CAK CAK C 0 1 Y N N 18.119 -9.016 11.215 -3.909 -2.332 0.506 CAK 1V9 18 1V9 CAG CAG C 0 1 Y N N 17.273 -9.909 10.524 -5.158 -2.905 0.584 CAG 1V9 19 1V9 CAH CAH C 0 1 Y N N 16.001 -9.474 10.149 -6.300 -2.160 0.319 CAH 1V9 20 1V9 CAL CAL C 0 1 Y N N 15.585 -8.152 10.437 -6.205 -0.830 -0.029 CAL 1V9 21 1V9 CAX CAX C 0 1 Y N N 16.407 -7.295 11.117 -4.950 -0.231 -0.113 CAX 1V9 22 1V9 CAV CAV C 0 1 N N N 15.982 -5.986 11.454 -4.786 1.183 -0.479 CAV 1V9 23 1V9 OAC OAC O 0 1 N N N 14.846 -5.516 11.170 -5.747 1.889 -0.724 OAC 1V9 24 1V9 NAR NAR N 0 1 N N N 16.915 -5.206 12.157 -3.525 1.672 -0.529 NAR 1V9 25 1V9 H1 H1 H 0 1 N N N 24.374 -2.840 11.807 5.912 0.906 -1.504 H1 1V9 26 1V9 H2 H2 H 0 1 N N N 25.724 -1.156 10.599 7.555 -0.875 -1.946 H2 1V9 27 1V9 H3 H3 H 0 1 N N N 25.926 1.159 11.510 7.333 -3.059 -0.830 H3 1V9 28 1V9 H4 H4 H 0 1 N N N 24.736 1.723 13.598 5.467 -3.463 0.724 H4 1V9 29 1V9 H5 H5 H 0 1 N N N 23.349 0.091 14.766 3.823 -1.684 1.164 H5 1V9 30 1V9 H6 H6 H 0 1 N N N 22.337 -1.864 14.799 3.796 1.545 -0.677 H6 1V9 31 1V9 H7 H7 H 0 1 N N N 24.355 -4.059 14.241 3.976 0.777 2.271 H7 1V9 32 1V9 H8 H8 H 0 1 N N N 24.726 -2.665 15.311 5.128 1.844 1.433 H8 1V9 33 1V9 H9 H9 H 0 1 N N N 23.684 -4.547 16.616 3.395 3.162 2.619 H9 1V9 34 1V9 H10 H10 H 0 1 N N N 22.623 -3.098 16.604 3.277 3.391 0.858 H10 1V9 35 1V9 H11 H11 H 0 1 N N N 22.252 -4.492 15.533 2.125 2.324 1.696 H11 1V9 36 1V9 H12 H12 H 0 1 N N N 22.450 -3.816 12.500 2.305 -0.702 0.443 H12 1V9 37 1V9 H13 H13 H 0 1 N N N 20.494 -4.446 11.587 -0.122 -0.428 -0.697 H13 1V9 38 1V9 H14 H14 H 0 1 N N N 19.144 -3.270 11.736 -0.224 0.028 1.021 H14 1V9 39 1V9 H15 H15 H 0 1 N N N 19.830 -5.535 13.701 -1.000 2.292 0.373 H15 1V9 40 1V9 H16 H16 H 0 1 N N N 18.548 -4.305 13.964 -0.898 1.836 -1.344 H16 1V9 41 1V9 H17 H17 H 0 1 N N N 19.097 -9.338 11.541 -3.028 -2.921 0.714 H17 1V9 42 1V9 H18 H18 H 0 1 N N N 17.603 -10.910 10.290 -5.251 -3.946 0.854 H18 1V9 43 1V9 H19 H19 H 0 1 N N N 15.331 -10.149 9.637 -7.272 -2.628 0.385 H19 1V9 44 1V9 H20 H20 H 0 1 N N N 14.610 -7.817 10.117 -7.096 -0.257 -0.234 H20 1V9 45 1V9 H21 H21 H 0 1 N N N 16.666 -4.273 12.419 -3.378 2.601 -0.767 H21 1V9 46 # 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 1V9 CAH CAL DOUB Y N 1 1V9 CAH CAG SING Y N 2 1V9 CAL CAX SING Y N 3 1V9 CAG CAK DOUB Y N 4 1V9 CAX CAV SING N N 5 1V9 CAX CAW DOUB Y N 6 1V9 OAC CAV DOUB N N 7 1V9 CAK CAW SING Y N 8 1V9 CAV NAR SING N N 9 1V9 CAW NAP SING N N 10 1V9 CAE CAD DOUB Y N 11 1V9 CAE CAI SING Y N 12 1V9 CAD CAF SING Y N 13 1V9 NAP CAU DOUB N N 14 1V9 NAR CAU SING N N 15 1V9 CAI CAT DOUB Y N 16 1V9 CAN CAO SING N N 17 1V9 CAN CAS SING N N 18 1V9 CAU CAO SING N N 19 1V9 NAQ CAS SING N N 20 1V9 NAQ CAY SING N N 21 1V9 CAF CAJ DOUB Y N 22 1V9 CAS OAB DOUB N N 23 1V9 CAT CAJ SING Y N 24 1V9 CAT CAY SING N N 25 1V9 CAY CAM SING N N 26 1V9 CAM CAA SING N N 27 1V9 CAI H1 SING N N 28 1V9 CAE H2 SING N N 29 1V9 CAD H3 SING N N 30 1V9 CAF H4 SING N N 31 1V9 CAJ H5 SING N N 32 1V9 CAY H6 SING N N 33 1V9 CAM H7 SING N N 34 1V9 CAM H8 SING N N 35 1V9 CAA H9 SING N N 36 1V9 CAA H10 SING N N 37 1V9 CAA H11 SING N N 38 1V9 NAQ H12 SING N N 39 1V9 CAN H13 SING N N 40 1V9 CAN H14 SING N N 41 1V9 CAO H15 SING N N 42 1V9 CAO H16 SING N N 43 1V9 CAK H17 SING N N 44 1V9 CAG H18 SING N N 45 1V9 CAH H19 SING N N 46 1V9 CAL H20 SING N N 47 1V9 NAR H21 SING N N 48 # 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 1V9 SMILES ACDLabs 12.01 "O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3" 1V9 InChI InChI 1.03 "InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1" 1V9 InChIKey InChI 1.03 YAXDRRKYLDEMKO-INIZCTEOSA-N 1V9 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3" 1V9 SMILES CACTVS 3.370 "CC[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3" 1V9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" 1V9 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(c1ccccc1)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 1V9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide" 1V9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1V9 "Create component" 2013-06-17 RCSB 1V9 "Initial release" 2014-02-19 RCSB #