Chemical Components in the PDB

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NQO : Summary

Code

NQO

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(4-methylpyridazin-3-yl)ethanamide

Formula

C13 H12 Cl N3 O

Formal charge

0

Molecular weight

261.707 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl

IUPAC InChI

InChI=1S/C13H12ClN3O/c1-9-5-6-15-17-13(9)16-12(18)8-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,16,17,18)

IUPAC InChI key

ZNGNXXLXHHJCCJ-UHFFFAOYSA-N
NQO

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned