Chemical Components in the PDB

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Y62 : Summary

Code

Y62

One-letter code

X

Molecule name

2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-(5-cyanopyridin-2-yl)-5-nitro-benzamide

Formula

C13 H7 Cl N4 O3

Formal charge

0

Molecular weight

302.673 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(cn2)C#N)Cl
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(cn2)C#N)Cl

IUPAC InChI

InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19)

IUPAC InChI key

WLQNMMZWQLFUOW-UHFFFAOYSA-N
Y62

wwPDB Information

Atom count

28 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2024-04-12

Status

Released

Obsoleted

Not Assigned