ChemComp-SIB: (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDR...

Basic information

• Entry: Database: PDB chemical components / ID: SIB
• Name: Name: (2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl}thio)butanoic acid

Chemical information

Composition

Formula: C₁₄H₁₉N₅O₆S / Number of atoms: 45 / Formula weight: 385.396 / Formal charge: 0

Others

CYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: C / Three letter code: SIB / Ideal coordinates details: Corina V3.40 / Parent comp.: CYS

History

Create component	Apr 26, 2007
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C(O)C(N)CCSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
• CACTVS 3.341: N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
• OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O

SMILES CANONICAL

• CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
• OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N=CNC2=O

InChI

• InChI 1.03: InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1

InChIKey

• InChI 1.03: VNPWVMVYUSNFAW-WFMPWKQPSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
• OpenEye OEToolkits 1.5.0: (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid

PDB entries

Showing all 2 items

PDB-2plm:
Crystal structure of the protein TM0936 from Thermotoga maritima complexed with ZN and S-inosylhomocysteine

PDB-7r38:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from Pyrococcus furiosus in complex with S-inosyl-L-homocysteine