6DD
Summary
Name: | N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid |
Formula: | C22 H21 N5 O7 |
Formal charge: | 0 |
Formula weight: | 467.431 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid |
OpenEye OEToolkits | 1.9.2 | (2S)-2-[[4-[(2-azanyl-4-oxidanyl-quinazolin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | QHUBQNFYSLRYQG-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1 |
SMILES | CACTVS | 3.385 | Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O |