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Summary Geometry Related PDB entries

6PM

Summary

Name:	5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
Formula:	C17 H20 N4 O
Formal charge:	0
Formula weight:	296.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C)nn1C)c3nnc(C(c2ccc(OC)cc2)C)c3
InChI	InChI	1.03	InChI=1S/C17H20N4O/c1-11(13-5-7-14(22-4)8-6-13)16-9-17(19-18-16)15-10-21(3)20-12(15)2/h5-11H,1-4H3,(H,18,19)/t11-/m0/s1
InChIKey	InChI	1.03	MWUFWVBVAVNBCP-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C)nc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC

224931

數據於2024-09-11公開中

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