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Summary Geometry Related PDB entries

V44

Summary

Name:	S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
Formula:	C13 H19 N5 O2 S
Formal charge:	0
Formula weight:	309.387 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
OpenEye OEToolkits	2.0.7	(2~{R})-2-azanyl-3-[2,2-bis(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O
InChI	InChI	1.03	InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKey	InChI	1.03	JSRXQYXKAMXSOP-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C
SMILES	CACTVS	3.385	Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccnc1C(CSC[C@@H](C(=O)O)N)c2nccn2C
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccnc1C(CSCC(C(=O)O)N)c2nccn2C

223532

PDB entries from 2024-08-07

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