Chemical Components in the PDB

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JK2 : Summary

Code

JK2

One-letter code

X

Molecule name

3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
OpenEye OEToolkits 1.5.0 3-[5-[(2-fluorophenyl)amino]indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

Formula

C29 H25 F N4 O4

Formal charge

0

Molecular weight

512.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5
SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F
Canonical SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F

IUPAC InChI

InChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)

IUPAC InChI key

GYQLVKWGHKBDMP-UHFFFAOYSA-N
JK2

wwPDB Information

Atom count

63 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned