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Summary Geometry Related PDB entries

HTI

Summary

Name:	(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE
Formula:	C7 H14 N2 O5 S
Formal charge:	0
Formula weight:	238.261 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine
OpenEye OEToolkits	1.5.0	(2S,4R)-2-amino-4-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-4-hydroxy-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CSC(O)CC(C(=O)O)N
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C(O)=O
SMILES	CACTVS	3.341	N[CH](CS[CH](O)C[CH](N)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C([C@@H](C(=O)O)N)[C@H](O)SC[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	C(C(C(=O)O)N)C(O)SCC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1
InChIKey	InChI	1.03	ZGWOKDWPXPPFGS-VAYJURFESA-N

221716

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