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

41O

Summary

Name:	5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
Formula:	C20 H17 Cl N2 O2
Formal charge:	0
Formula weight:	352.814 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
OpenEye OEToolkits	1.9.2	5-[4-(3-chlorophenyl)carbonylpiperazin-1-yl]inden-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4
InChI	InChI	1.03	InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2
InChIKey	InChI	1.03	MKCKOQTXTLWFTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3
SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O

227344

数据于2024-11-13公开中

PDB statistics

PDBj update info

Contact PDBj

numon