English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

8ZA

Summary

Name:	N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea
Formula:	C23 H29 Cl2 N3 O
Formal charge:	0
Formula weight:	434.402 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea
OpenEye OEToolkits	2.0.6	1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)-1-(phenylmethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl)cc2)=O)CC3
InChI	InChI	1.03	InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
InChIKey	InChI	1.03	VPHJABWIKCBGMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon