SIB

(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

Created: 2007-04-26
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count5
Bond Count47
Aromatic Bond Count5
2D diagram of SIB
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Chemical Component Summary

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
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid
FormulaC14 H19 N5 O6 S
Molecular Weight385.396
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(N)CCSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
SMILESCACTVS3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1nc2c(n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O
Canonical SMILESCACTVS3.341 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N=CNC2=O
InChIInChI1.03 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
InChIKeyInChI1.03 VNPWVMVYUSNFAW-WFMPWKQPSA-N

Related Resource References

Resource NameReference
PubChem 136181832, 5280593, 440011, 49791966, 135398693
ChEMBL CHEMBL559715
ChEBI CHEBI:57985, CHEBI:17010