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Summary Geometry Related PDB entries

3UE

Summary

Name:	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
Formula:	C25 H25 N3 O3
Formal charge:	0
Formula weight:	415.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
OpenEye OEToolkits	1.7.6	[4-(diphenylmethyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
InChI	InChI	1.03	InChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
InChIKey	InChI	1.03	FJZPDGSOVGNVJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4

224931

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