Chemical Components in the PDB

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ZIG : Summary

Code

ZIG

One-letter code

X

Molecule name

2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

Formula

C25 H17 F2 N5 O3 S

Formal charge

0

Molecular weight

505.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3
SMILES OpenEye OEToolkits 1.7.0 COc1c(cc(cn1)c2ccc3c(c2)c(ccn3)c4ccnnc4)NS(=O)(=O)c5ccc(cc5F)F
Canonical SMILES CACTVS 3.352 COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1c(cc(cn1)c2ccc3c(c2)c(ccn3)c4ccnnc4)NS(=O)(=O)c5ccc(cc5F)F

IUPAC InChI

InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

IUPAC InChI key

CGBJSGAELGCMKE-UHFFFAOYSA-N
ZIG

wwPDB Information

Atom count

53 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned