data_FGD # _chem_comp.id FGD _chem_comp.name "N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2019-02-01 _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 439.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGD _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 6CUL _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 FGD C13 C1 C 0 1 Y N N 30.861 30.281 41.831 -1.488 -1.750 -1.638 C13 FGD 1 FGD C15 C2 C 0 1 Y N N 29.958 32.300 42.767 -1.775 -0.355 0.318 C15 FGD 2 FGD C17 C3 C 0 1 Y N N 32.126 32.320 41.730 0.423 -0.968 -0.419 C17 FGD 3 FGD C20 C4 C 0 1 Y N N 35.641 33.279 40.577 3.883 -0.250 0.805 C20 FGD 4 FGD C21 C5 C 0 1 Y N N 36.951 32.943 40.915 4.607 0.681 0.092 C21 FGD 5 FGD C22 C6 C 0 1 Y N N 38.009 33.840 40.626 5.995 0.584 0.050 C22 FGD 6 FGD C24 C7 C 0 1 Y N N 36.410 35.387 39.666 5.903 -1.387 1.444 C24 FGD 7 FGD C02 C8 C 0 1 N N N 26.580 29.541 45.585 -6.584 -1.800 0.438 C02 FGD 8 FGD C04 C9 C 0 1 N N R 26.393 30.111 44.177 -6.051 -0.553 -0.220 C04 FGD 9 FGD C05 C10 C 0 1 N N N 25.186 31.046 44.096 -6.691 0.677 0.426 C05 FGD 10 FGD C06 C11 C 0 1 N N N 25.215 32.126 45.180 -6.246 1.935 -0.322 C06 FGD 11 FGD C07 C12 C 0 1 N N N 26.091 33.314 44.791 -6.877 3.147 0.314 C07 FGD 12 FGD C11 C13 C 0 1 N N N 28.572 30.191 42.908 -3.791 -1.140 -0.914 C11 FGD 13 FGD C12 C14 C 0 1 Y N N 29.837 30.948 42.489 -2.327 -1.081 -0.742 C12 FGD 14 FGD C14 C15 C 0 1 Y N N 32.006 30.968 41.451 -0.123 -1.692 -1.475 C14 FGD 15 FGD C16 C16 C 0 1 Y N N 31.102 32.987 42.388 -0.409 -0.301 0.476 C16 FGD 16 FGD C19 C17 C 0 1 N N N 34.497 32.309 40.889 2.380 -0.151 0.855 C19 FGD 17 FGD C23 C18 C 0 1 Y N N 37.742 35.046 40.010 6.648 -0.458 0.731 C23 FGD 18 FGD C25 C19 C 0 1 Y N N 35.370 34.504 39.950 4.527 -1.282 1.472 C25 FGD 19 FGD C27 C20 C 0 1 N N N 40.237 35.646 40.064 8.728 0.401 -0.039 C27 FGD 20 FGD C30 C21 C 0 1 N N N 39.448 33.473 40.998 6.822 1.551 -0.697 C30 FGD 21 FGD N10 N1 N 0 1 N N N 27.596 30.831 43.778 -4.598 -0.495 -0.049 N10 FGD 22 FGD N18 N2 N 0 1 N N N 33.325 33.040 41.333 1.803 -0.912 -0.257 N18 FGD 23 FGD N26 N3 N 0 1 N N N 38.856 35.991 39.705 8.028 -0.525 0.668 N26 FGD 24 FGD N28 N4 N 0 1 N N N 41.343 36.465 39.608 10.090 0.300 -0.077 N28 FGD 25 FGD N29 N5 N 0 1 N N N 40.514 34.380 40.706 8.153 1.390 -0.690 N29 FGD 26 FGD O01 O1 O 0 1 N N N 26.397 28.312 45.796 -5.827 -2.562 0.992 O01 FGD 27 FGD O03 O2 O 0 1 N N N 26.917 30.300 46.533 -7.900 -2.065 0.407 O03 FGD 28 FGD O08 O3 O 0 1 N N N 25.887 33.918 43.705 -7.607 3.018 1.268 O08 FGD 29 FGD O09 O4 O 0 1 N N N 27.018 33.689 45.556 -6.627 4.371 -0.179 O09 FGD 30 FGD O31 O5 O 0 1 N N N 39.679 32.438 41.527 6.307 2.473 -1.306 O31 FGD 31 FGD O32 O6 O 0 1 N N N 28.389 29.086 42.525 -4.269 -1.771 -1.836 O32 FGD 32 FGD H131 H1 H 0 0 N N N 30.767 29.227 41.615 -1.912 -2.315 -2.455 H131 FGD 33 FGD H151 H2 H 0 0 N N N 29.161 32.819 43.279 -2.420 0.163 1.012 H151 FGD 34 FGD H211 H3 H 0 0 N N N 37.159 31.999 41.397 4.101 1.480 -0.430 H211 FGD 35 FGD H241 H4 H 0 0 N N N 36.201 36.331 39.184 6.396 -2.190 1.970 H241 FGD 36 FGD H041 H5 H 0 0 N N N 26.227 29.272 43.485 -6.292 -0.572 -1.283 H041 FGD 37 FGD H052 H6 H 0 0 N N N 25.182 31.534 43.110 -7.777 0.590 0.377 H052 FGD 38 FGD H051 H7 H 0 0 N N N 24.269 30.451 44.214 -6.378 0.744 1.468 H051 FGD 39 FGD H061 H8 H 0 0 N N N 24.189 32.484 45.350 -5.161 2.022 -0.273 H061 FGD 40 FGD H062 H9 H 0 0 N N N 25.608 31.685 46.108 -6.559 1.868 -1.364 H062 FGD 41 FGD H141 H10 H 0 0 N N N 32.803 30.449 40.938 0.525 -2.209 -2.167 H141 FGD 42 FGD H161 H11 H 0 0 N N N 31.196 34.041 42.605 0.018 0.260 1.294 H161 FGD 43 FGD H192 H12 H 0 0 N N N 34.247 31.739 39.982 2.020 -0.559 1.799 H192 FGD 44 FGD H191 H13 H 0 0 N N N 34.815 31.616 41.682 2.082 0.894 0.772 H191 FGD 45 FGD H251 H14 H 0 0 N N N 34.355 34.763 39.687 3.947 -2.004 2.027 H251 FGD 46 FGD H101 H15 H 0 0 N N N 27.751 31.764 44.102 -4.216 0.009 0.687 H101 FGD 47 FGD H181 H16 H 0 0 N N N 33.062 33.647 40.583 2.384 -1.377 -0.879 H181 FGD 48 FGD H261 H17 H 0 0 N N N 38.661 36.862 39.255 8.499 -1.235 1.131 H261 FGD 49 FGD H281 H18 H 0 0 N N N 42.284 36.152 39.739 10.536 -0.421 0.395 H281 FGD 50 FGD H283 H19 H 0 0 N N N 41.165 37.342 39.163 10.611 0.949 -0.575 H283 FGD 51 FGD H1 H20 H 0 1 N N N 26.990 29.794 47.334 -8.194 -2.877 0.843 H1 FGD 52 FGD H2 H21 H 0 1 N N N 27.465 34.434 45.171 -7.054 5.117 0.263 H2 FGD 53 # 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 FGD C13 C12 DOUB Y N 1 FGD C13 C14 SING Y N 2 FGD C15 C12 SING Y N 3 FGD C15 C16 DOUB Y N 4 FGD C17 C14 DOUB Y N 5 FGD C17 C16 SING Y N 6 FGD C17 N18 SING N N 7 FGD C20 C21 DOUB Y N 8 FGD C20 C19 SING N N 9 FGD C20 C25 SING Y N 10 FGD C21 C22 SING Y N 11 FGD C22 C23 DOUB Y N 12 FGD C22 C30 SING N N 13 FGD C24 C23 SING Y N 14 FGD C24 C25 DOUB Y N 15 FGD C02 C04 SING N N 16 FGD C02 O01 DOUB N N 17 FGD C02 O03 SING N N 18 FGD C04 C05 SING N N 19 FGD C04 N10 SING N N 20 FGD C05 C06 SING N N 21 FGD C06 C07 SING N N 22 FGD C07 O08 DOUB N N 23 FGD C07 O09 SING N N 24 FGD C11 C12 SING N N 25 FGD C11 N10 SING N N 26 FGD C11 O32 DOUB N N 27 FGD C19 N18 SING N N 28 FGD C23 N26 SING N N 29 FGD C27 N26 SING N N 30 FGD C27 N28 SING N N 31 FGD C27 N29 DOUB N N 32 FGD C30 N29 SING N N 33 FGD C30 O31 DOUB N N 34 FGD C13 H131 SING N N 35 FGD C15 H151 SING N N 36 FGD C21 H211 SING N N 37 FGD C24 H241 SING N N 38 FGD C04 H041 SING N N 39 FGD C05 H052 SING N N 40 FGD C05 H051 SING N N 41 FGD C06 H061 SING N N 42 FGD C06 H062 SING N N 43 FGD C14 H141 SING N N 44 FGD C16 H161 SING N N 45 FGD C19 H192 SING N N 46 FGD C19 H191 SING N N 47 FGD C25 H251 SING N N 48 FGD N10 H101 SING N N 49 FGD N18 H181 SING N N 50 FGD N26 H261 SING N N 51 FGD N28 H281 SING N N 52 FGD N28 H283 SING N N 53 FGD O03 H1 SING N N 54 FGD O09 H2 SING N N 55 # 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 FGD SMILES ACDLabs 12.01 "c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O" FGD InChI InChI 1.03 "InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1" FGD InChIKey InChI 1.03 UQFCLENKCDVITL-MRXNPFEDSA-N FGD SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1" FGD SMILES CACTVS 3.385 "NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1" FGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N" FGD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)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 FGD "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid" FGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-1~{H}-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic 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 FGD "Create component" 2018-03-29 RCSB FGD "Initial release" 2019-02-06 RCSB #