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Summary Geometry Related PDB entries

A1L30

Summary

Name:	2-((1-(but-2-yn-1-yl)-1H-pyrazol-4-yl)(cyclopropylmethyl)amino)-5-(4-(dimethylcarbamoyl)-1H-pyrrol-2-yl)thiazole-4-carboxamide
Formula:	C22 H25 N7 O2 S
Formal charge:	0
Formula weight:	451.545 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1~{H}-pyrrol-2-yl]-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30)
InChIKey	InChI	1.06	HACYEVIDLDLIII-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O
SMILES	CACTVS	3.385	CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC#CCn1cc(cn1)N(CC2CC2)c3nc(c(s3)c4cc(c[nH]4)C(=O)N(C)C)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC#CCn1cc(cn1)N(CC2CC2)c3nc(c(s3)c4cc(c[nH]4)C(=O)N(C)C)C(=O)N

250059

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