CYF

5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count2
Bond Count62
Aromatic Bond Count18
2D diagram of CYF
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Chemical Component Summary

Name5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID
Systematic Name (OpenEye OEToolkits)5-[2-[(2R)-2,3-diamino-3-oxo-propyl]sulfanylethanoylamino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
FormulaC25 H23 N3 O7 S
Molecular Weight509.531
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
SMILESCACTVS3.341N[CH](CSCC(=O)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
Canonical SMILESCACTVS3.341 N[C@@H](CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 YQXANHSECNNVJK-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 49866855