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Summary Geometry Related PDB entries

WDV

Summary

Name:	4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
Formula:	C18 H18 F3 N3 O3
Formal charge:	0
Formula weight:	381.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
OpenEye OEToolkits	1.9.2	4-nitro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-])=O)c1)CC2)ccc3
InChI	InChI	1.03	InChI=1S/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-16(24(26)27)4-5-17(13)25/h1-5,10-11,25H,6-9,12H2
InChIKey	InChI	1.03	NZPUDXBEGUWKPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F

223166

數據於2024-07-31公開中

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