data_DQB # _chem_comp.id DQB _chem_comp.name "4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 395.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZLY _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 DQB C11 C11 C 0 1 Y N N 36.400 35.398 34.928 0.002 1.040 0.151 C11 DQB 1 DQB C12 C12 C 0 1 Y N N 35.279 34.810 34.160 -0.499 2.299 -0.167 C12 DQB 2 DQB C13 C13 C 0 1 Y N N 34.509 35.627 33.240 -1.856 2.485 -0.308 C13 DQB 3 DQB C14 C14 C 0 1 Y N N 34.826 37.059 33.053 -2.729 1.409 -0.132 C14 DQB 4 DQB C15 C15 C 0 1 Y N N 35.942 37.628 33.822 -2.222 0.145 0.186 C15 DQB 5 DQB C16 C16 C 0 1 Y N N 36.709 36.811 34.741 -0.865 -0.036 0.320 C16 DQB 6 DQB C C C 0 1 N N N 34.046 37.899 32.113 -4.184 1.605 -0.283 C DQB 7 DQB O O O 0 1 N N N 34.333 39.119 31.963 -4.624 2.704 -0.559 O DQB 8 DQB N N N 0 1 N N N 33.023 37.279 31.441 -5.025 0.566 -0.113 N DQB 9 DQB CA CA C 0 1 N N N 32.209 37.777 30.315 -6.469 0.761 -0.262 CA DQB 10 DQB CB CB C 0 1 N N N 31.199 38.848 30.773 -7.191 -0.567 -0.020 CB DQB 11 DQB CG CG C 0 1 N N N 30.200 38.420 31.861 -8.699 -0.363 -0.176 CG DQB 12 DQB CD CD C 0 1 N N N 30.353 39.191 33.173 -9.410 -1.670 0.063 CD DQB 13 DQB OE1 OE1 O 0 1 N N N 30.491 38.543 34.229 -8.775 -2.663 0.330 OE1 DQB 14 DQB OE2 OE2 O 0 1 N N N 30.327 40.452 33.153 -10.748 -1.732 -0.022 OE2 DQB 15 DQB N10 N10 N 0 1 N N N 37.221 34.722 35.846 1.373 0.855 0.293 N10 DQB 16 DQB N1 N1 N 0 1 Y N N 34.287 37.556 40.695 7.517 -0.204 1.007 N1 DQB 17 DQB C2 C2 C 0 1 Y N N 35.112 38.403 41.422 8.267 -0.417 -0.045 C2 DQB 18 DQB N3 N3 N 0 1 Y N N 36.531 38.387 41.274 7.758 -0.705 -1.278 N3 DQB 19 DQB C4 C4 C 0 1 Y N N 37.283 37.512 40.372 6.421 -0.795 -1.465 C4 DQB 20 DQB C5 C5 C 0 1 Y N N 36.978 35.651 38.622 4.165 -0.626 -0.393 C5 DQB 21 DQB C6 C6 C 0 1 Y N N 36.052 34.780 37.876 3.405 -0.400 0.722 C6 DQB 22 DQB C7 C7 C 0 1 Y N N 34.610 34.887 38.119 4.004 -0.107 1.940 C7 DQB 23 DQB C8 C8 C 0 1 Y N N 34.071 35.830 39.075 5.363 -0.037 2.057 C8 DQB 24 DQB C4A C4A C 0 1 Y N N 36.431 36.604 39.587 5.554 -0.561 -0.302 C4A DQB 25 DQB C8A C8A C 0 1 Y N N 34.967 36.693 39.812 6.166 -0.263 0.936 C8A DQB 26 DQB OA4 OA4 O 0 1 N N N 38.517 37.607 40.348 5.953 -1.056 -2.558 OA4 DQB 27 DQB NA2 NA2 N 0 1 N N N 34.607 39.272 42.292 9.630 -0.341 0.097 NA2 DQB 28 DQB C9 C9 C 0 1 N N N 36.517 33.891 36.969 1.903 -0.469 0.626 C9 DQB 29 DQB H12 H12 H 0 1 N N N 35.013 33.745 34.275 0.176 3.131 -0.302 H12 DQB 30 DQB H13 H13 H 0 1 N N N 33.681 35.158 32.681 -2.244 3.463 -0.554 H13 DQB 31 DQB H15 H15 H 0 1 N N N 36.209 38.691 33.706 -2.895 -0.688 0.323 H15 DQB 32 DQB H16 H16 H 0 1 N N N 37.538 37.270 35.305 -0.472 -1.011 0.566 H16 DQB 33 DQB HN HN H 0 1 N N N 32.848 36.347 31.819 -4.674 -0.311 0.108 HN DQB 34 DQB HA1 1HA H 0 1 N N N 32.850 38.151 29.483 -6.813 1.499 0.462 HA1 DQB 35 DQB HA2 2HA H 0 1 N N N 31.701 36.941 29.779 -6.686 1.113 -1.271 HA2 DQB 36 DQB HB1 1HB H 0 1 N N N 31.743 39.763 31.101 -6.847 -1.305 -0.745 HB1 DQB 37 DQB HB2 2HB H 0 1 N N N 30.646 39.246 29.890 -6.974 -0.919 0.988 HB2 DQB 38 DQB HG1 1HG H 0 1 N N N 29.153 38.489 31.483 -9.043 0.375 0.549 HG1 DQB 39 DQB HG2 2HG H 0 1 N N N 30.260 37.321 32.040 -8.916 -0.011 -1.184 HG2 DQB 40 DQB HE2 HE2 H 0 1 N N N 30.422 40.930 33.967 -11.204 -2.571 0.132 HE2 DQB 41 DQB H10 H10 H 0 1 N N N 37.867 35.385 36.272 1.979 1.603 0.171 H10 DQB 42 DQB HN3 HN3 H 0 1 N N N 37.045 39.049 41.855 8.359 -0.853 -2.024 HN3 DQB 43 DQB H5 H5 H 0 1 N N N 38.067 35.590 38.460 3.691 -0.853 -1.337 H5 DQB 44 DQB H7 H7 H 0 1 N N N 33.909 34.238 37.566 3.385 0.068 2.808 H7 DQB 45 DQB H8 H8 H 0 1 N N N 32.982 35.890 39.241 5.815 0.192 3.012 H8 DQB 46 DQB HA21 1HA2 H 0 0 N N N 35.213 39.894 42.826 10.016 -0.133 0.963 HA21 DQB 47 DQB HA22 2HA2 H 0 0 N N N 34.022 38.757 42.950 10.207 -0.498 -0.666 HA22 DQB 48 DQB H91 1H9 H 0 1 N N N 35.728 33.205 36.580 1.620 -1.180 -0.150 H91 DQB 49 DQB H92 2H9 H 0 1 N N N 37.174 33.109 37.415 1.493 -0.794 1.583 H92 DQB 50 # 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 DQB C11 C12 DOUB Y N 1 DQB C11 C16 SING Y N 2 DQB C11 N10 SING N N 3 DQB C12 C13 SING Y N 4 DQB C12 H12 SING N N 5 DQB C13 C14 DOUB Y N 6 DQB C13 H13 SING N N 7 DQB C14 C15 SING Y N 8 DQB C14 C SING N N 9 DQB C15 C16 DOUB Y N 10 DQB C15 H15 SING N N 11 DQB C16 H16 SING N N 12 DQB C O DOUB N N 13 DQB C N SING N N 14 DQB N CA SING N N 15 DQB N HN SING N N 16 DQB CA CB SING N N 17 DQB CA HA1 SING N N 18 DQB CA HA2 SING N N 19 DQB CB CG SING N N 20 DQB CB HB1 SING N N 21 DQB CB HB2 SING N N 22 DQB CG CD SING N N 23 DQB CG HG1 SING N N 24 DQB CG HG2 SING N N 25 DQB CD OE1 DOUB N N 26 DQB CD OE2 SING N N 27 DQB OE2 HE2 SING N N 28 DQB N10 C9 SING N N 29 DQB N10 H10 SING N N 30 DQB N1 C2 DOUB Y N 31 DQB N1 C8A SING Y N 32 DQB C2 N3 SING Y N 33 DQB C2 NA2 SING N N 34 DQB N3 C4 SING Y N 35 DQB N3 HN3 SING N N 36 DQB C4 C4A SING Y N 37 DQB C4 OA4 DOUB N N 38 DQB C5 C6 DOUB Y N 39 DQB C5 C4A SING Y N 40 DQB C5 H5 SING N N 41 DQB C6 C7 SING Y N 42 DQB C6 C9 SING N N 43 DQB C7 C8 DOUB Y N 44 DQB C7 H7 SING N N 45 DQB C8 C8A SING Y N 46 DQB C8 H8 SING N N 47 DQB C4A C8A DOUB Y N 48 DQB NA2 HA21 SING N N 49 DQB NA2 HA22 SING N N 50 DQB C9 H91 SING N N 51 DQB C9 H92 SING N N 52 # 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 DQB SMILES ACDLabs 10.04 "O=C(O)CCCNC(=O)c1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N" DQB SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1" DQB SMILES CACTVS 3.341 "NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1" DQB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N" DQB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N" DQB InChI InChI 1.03 "InChI=1S/C20H21N5O4/c21-20-24-16-8-3-12(10-15(16)19(29)25-20)11-23-14-6-4-13(5-7-14)18(28)22-9-1-2-17(26)27/h3-8,10,23H,1-2,9,11H2,(H,22,28)(H,26,27)(H3,21,24,25,29)" DQB InChIKey InChI 1.03 YOIMGYLREAGVGB-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 DQB "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid" DQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]phenyl]carbonylamino]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DQB "Create component" 2005-06-14 RCSB DQB "Modify descriptor" 2011-06-04 RCSB #