Chemical Components in the PDB

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QJ5 : Summary

Code

QJ5

One-letter code

X

Molecule name

5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

Formula

C22 H23 N3 O4 S

Formal charge

0

Molecular weight

425.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

IUPAC InChI

InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27)

IUPAC InChI key

ONYIKBUVBIUGDR-UHFFFAOYSA-N
QJ5

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-17

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned