Chemical Components in the PDB

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XG0 : Summary

Code

XG0

One-letter code

X

Molecule name

4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one

Systematic names

ProgramVersionName
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

Formula

C22 H24 Cl N3 O

Formal charge

0

Molecular weight

381.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)CC1=NN(C(=O)c2ccccc21)C1CCCN(C)CC1
SMILES CACTVS 3.385 CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC[C@@H](CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl

IUPAC InChI

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

IUPAC InChI key

MBUVEWMHONZEQD-SFHVURJKSA-N
XG0

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-15

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned