FGD
Summary
| Name: | N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid |
| Formula: | C21 H21 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 439.421 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-1~{H}-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O |
| 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 |
| InChIKey | InChI | 1.03 | UQFCLENKCDVITL-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1 |
| 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 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2ccc3c(c2)C(=O)N=C(N3)N |
