Chemical Components in the PDB

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VVT : Summary

Code

VVT

One-letter code

X

Molecule name

6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
OpenEye OEToolkits 1.9.2 6-chloranyl-3-phenyl-4-pyridin-4-yl-pyridazine

Formula

C15 H10 Cl N3

Formal charge

0

Molecular weight

267.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(c1ccncc1)c(nn2)c3ccccc3
SMILES CACTVS 3.385 Clc1cc(c2ccncc2)c(nn1)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3
Canonical SMILES CACTVS 3.385 Clc1cc(c2ccncc2)c(nn1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3

IUPAC InChI

InChI=1S/C15H10ClN3/c16-14-10-13(11-6-8-17-9-7-11)15(19-18-14)12-4-2-1-3-5-12/h1-10H

IUPAC InChI key

FHQYQYMBRPYWIY-UHFFFAOYSA-N
VVT

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2016-07-07

Status

Released

Obsoleted

Not Assigned