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Summary Geometry Related PDB entries

KRI

Summary

Name:	(S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID
Formula:	C9 H17 N O6 S
Formal charge:	0
Formula weight:	267.299 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-amino-4-{[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid (non-preferred name)
OpenEye OEToolkits	1.5.0	(2S)-2-amino-4-[(2S,3R)-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C(O)C(O)CSCCC(N)C(=O)O)CO
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)CO)C(O)=O
SMILES	CACTVS	3.341	N[CH](CCSC[CH](O)[CH](O)C(=O)CO)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C(CSC[C@H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1
InChIKey	InChI	1.03	QFXXRJSDEMCBPH-ARDNSNSESA-N

248636

PDB entries from 2026-02-04

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