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Summary Geometry Related PDB entries

304

Summary

Name:	N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
Formula:	C17 H22 N4 O2 S
Formal charge:	0
Formula weight:	346.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
OpenEye OEToolkits	1.5.0	2-[[(2R)-butan-2-yl]amino]-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c1cc(c(cc1)C)NC(=O)c2sc(nc2)NC(CC)C
SMILES_CANONICAL	CACTVS	3.341	CC[C@@H](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC
SMILES	CACTVS	3.341	CC[CH](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@@H](C)Nc1ncc(s1)C(=O)Nc2cc(ccc2C)C(=O)NC
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)Nc1ncc(s1)C(=O)Nc2cc(ccc2C)C(=O)NC
InChI	InChI	1.03	InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
InChIKey	InChI	1.03	OYOUIHFZUAKCEF-LLVKDONJSA-N

247536

PDB entries from 2026-01-14

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