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Summary Geometry Related PDB entries

XU8

Summary

Name:	{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
Formula:	C18 H24 N4 O3 S
Formal charge:	0
Formula weight:	376.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[[2-[(4-~{tert}-butylphenyl)methylsulfanyl]ethanoylamino]methyl]-1,2,3-triazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)Cn1cc(CNC(=O)CSCc2ccc(cc2)C(C)(C)C)nn1
InChI	InChI	1.06	InChI=1S/C18H24N4O3S/c1-18(2,3)14-6-4-13(5-7-14)11-26-12-16(23)19-8-15-9-22(21-20-15)10-17(24)25/h4-7,9H,8,10-12H2,1-3H3,(H,19,23)(H,24,25)
InChIKey	InChI	1.06	HCTZVVOCYIXIAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O

222415

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