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Summary Geometry Related PDB entries

6PS

Summary

Name:	2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
Formula:	C16 H17 N3 S
Formal charge:	0
Formula weight:	283.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C
InChI	InChI	1.03	InChI=1S/C16H17N3S/c1-10(13-7-5-4-6-8-13)14-9-15(19-18-14)16-11(2)17-12(3)20-16/h4-10H,1-3H3,(H,18,19)/t10-/m1/s1
InChIKey	InChI	1.03	BUFWVGVUFJNORA-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
SMILES	CACTVS	3.385	C[CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3

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