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Summary Geometry Related PDB entries

HKS

Summary

Name:	3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
Synonyms:	5-cysteinyl-3,4-dihydroxyphenylalanine 5-Cys-DOPA
Formula:	C12 H16 N2 O6 S
Formal charge:	0
Formula weight:	316.33 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-3-[3-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-4,5-bis(oxidanyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O
InChI	InChI	1.03	InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1
InChIKey	InChI	1.03	SXISMOAILJWTID-NKWVEPMBSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O
SMILES	CACTVS	3.385	N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N

221371

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