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Summary Geometry Related PDB entries

XMV

Summary

Name:	4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
Formula:	C27 H28 F3 N5 O2
Formal charge:	0
Formula weight:	511.539 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
OpenEye OEToolkits	2.0.7	4-[[5-[[(2~{S})-2-butyl-5-oxidanylidene-4-[3-(trifluoromethyloxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(C(CCCC)CN(C1=O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc4)C#N
InChI	InChI	1.03	InChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	VSMQDFPGHHELTG-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
SMILES	CACTVS	3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(OC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F

223532

PDB entries from 2024-08-07

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