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Summary Geometry Related PDB entries

NYS

Summary

Name:	S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
Formula:	C11 H16 N2 O5 S
Formal charge:	0
Formula weight:	288.32 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
OpenEye OEToolkits	1.5.0	(2R)-2-amino-3-[5-[(1R)-2-amino-1-hydroxy-ethyl]-2,3-dihydroxy-phenyl]sulfanyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN
SMILES_CANONICAL	CACTVS	3.341	NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1
SMILES	CACTVS	3.341	NC[CH](O)c1cc(O)c(O)c(SC[CH](N)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)SC[C@@H](C(=O)O)N)[C@H](CN)O
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)SCC(C(=O)O)N)C(CN)O
InChI	InChI	1.03	InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1
InChIKey	InChI	1.03	ZELSWMBFRRNKHX-XPUUQOCRSA-N

222415

PDB entries from 2024-07-10

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