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Summary Geometry Related PDB entries

6P1

Summary

Name:	5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
Formula:	C17 H19 N3 O S
Formal charge:	0
Formula weight:	313.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
OpenEye OEToolkits	2.0.4	5-[3-[(1~{R})-1-(4-methoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2,4-dimethyl-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(sc(c(C)n1)c3nnc(C(C)c2ccc(cc2)OC)c3)C
InChI	InChI	1.03	InChI=1S/C17H19N3OS/c1-10(13-5-7-14(21-4)8-6-13)15-9-16(20-19-15)17-11(2)18-12(3)22-17/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1
InChIKey	InChI	1.03	ABGBHHDSOIOYML-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@@H](C)c2cc([nH]n2)c3sc(C)nc3C
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3sc(C)nc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC

221371

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