CYF
Summary
| Name: | 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID |
| Formula: | C25 H23 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 509.531 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[({[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 5-[2-[(2R)-2,3-diamino-3-oxo-propyl]sulfanylethanoylamino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O |
| SMILES | CACTVS | 3.341 | N[CH](CSCC(=O)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H23N3O7S/c26-19(24(27)32)10-36-11-22(31)28-12-1-4-15(18(7-12)25(33)34)23-16-5-2-13(29)8-20(16)35-21-9-14(30)3-6-17(21)23/h1-9,19,23,29-30H,10-11,26H2,(H2,27,32)(H,28,31)(H,33,34)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | YQXANHSECNNVJK-IBGZPJMESA-N |
