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Summary Geometry Related PDB entries

VLV

Summary

Name:	N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
Formula:	C20 H26 N4 O3 S
Formal charge:	0
Formula weight:	402.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
OpenEye OEToolkits	2.0.7	~{N}-~{tert}-butyl-3-[[5-(4-ethanoylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2)=O)NC(C)(C)C
InChI	InChI	1.03	InChI=1S/C20H26N4O3S/c1-12-17(15-8-6-14(7-9-15)13(2)25)28-19(22-12)23-18(27)21-11-10-16(26)24-20(3,4)5/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,21,22,23,27)
InChIKey	InChI	1.03	IUPXLLWDLOWEBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
SMILES	CACTVS	3.385	CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C

221371

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