Chemical Components in the PDB

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VMN : Summary

Code

VMN

One-letter code

X

Molecule name

1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2(1H)-one
OpenEye OEToolkits 2.0.7 1-[(4-chlorophenyl)methyl]-4-oxidanyl-pyridin-2-one

Formula

C12 H10 Cl N O2

Formal charge

0

Molecular weight

235.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)CN1C=CC(O)=CC1=O
SMILES CACTVS 3.385 OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CC(=CC2=O)O)Cl
Canonical SMILES CACTVS 3.385 OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CC(=CC2=O)O)Cl

IUPAC InChI

InChI=1S/C12H10ClNO2/c13-10-3-1-9(2-4-10)8-14-6-5-11(15)7-12(14)16/h1-7,15H,8H2

IUPAC InChI key

BQQOYSQBBQLOAB-UHFFFAOYSA-N
VMN

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned