Chemical Components in the PDB

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6ZP : Summary

Code

6ZP

One-letter code

X

Molecule name

2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
OpenEye OEToolkits 2.0.5 2-(2-oxidanylidene-1-phenyl-5-pyridin-2-yl-pyridin-3-yl)benzenecarbonitrile

Formula

C23 H15 N3 O

Formal charge

0

Molecular weight

349.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4
SMILES CACTVS 3.385 O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4
Canonical SMILES CACTVS 3.385 O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4

IUPAC InChI

InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H

IUPAC InChI key

PRMWGUBFXWROHD-UHFFFAOYSA-N
6ZP

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-01

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned