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

XG0

Summary

Name:	4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
Formula:	C22 H24 Cl N3 O
Formal charge:	0
Formula weight:	381.898 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
OpenEye OEToolkits	2.0.7	4-[(4-chlorophenyl)methyl]-2-[(4~{S})-1-methylazepan-4-yl]phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CC1=NN(C(=O)c2ccccc21)C1CCCN(C)CC1
InChI	InChI	1.06	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	MBUVEWMHONZEQD-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
SMILES	CACTVS	3.385	CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC[C@@H](CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon