Chemical Components in the PDB

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JK1 : Summary

Code

JK1

One-letter code

X

Molecule name

3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide

Systematic names

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

Formula

C26 H25 N5 O5

Formal charge

0

Molecular weight

487.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4
Canonical SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

IUPAC InChI

InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)

IUPAC InChI key

RQEFLPVRZJPIAZ-UHFFFAOYSA-N
JK1

wwPDB Information

Atom count

61 (36 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

2020-06-17

Status

Released

Obsoleted

Not Assigned