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Summary Geometry Related PDB entries

XO7

Summary

Name:	(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Formula:	C25 H26 Br F3 N4 O2
Formal charge:	0
Formula weight:	551.399 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
OpenEye OEToolkits	2.0.7	(5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-propyl-1-[3-(trifluoromethyloxy)phenyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1OC(F)(F)F)N2CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3
InChI	InChI	1.03	InChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1
InChIKey	InChI	1.03	MMOUEYPUGKAJHU-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILES	CACTVS	3.385	CCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F

222415

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