Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

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

ProgramVersionName
ACDLabs10.045-[({[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits1.5.05-[2-[(2R)-2,3-diamino-3-oxo-propyl]sulfanylethanoylamino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
SMILES_CANONICALCACTVS3.341N[C@@H](CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
SMILESCACTVS3.341N[CH](CSCC(=O)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03YQXANHSECNNVJK-IBGZPJMESA-N

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon