CY0
Summary
| Name: | S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE |
| Formula: | C20 H21 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 411.477 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | S-(3-oxo-3-{[4-(phenylamino)quinazolin-6-yl]amino}propyl)-L-cysteine |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-3-[3-oxo-3-[(4-phenylazanylquinazolin-6-yl)amino]propyl]sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | NLVZTRZPMRTVRC-INIZCTEOSA-N |
