Chemical Components in the PDB

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CJJ : Summary

Code

CJJ

One-letter code

X

Molecule name

5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6 5-[5-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide

Formula

C14 H13 Cl N6 O2 S2

Formal charge

0

Molecular weight

396.875 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N
SMILES CACTVS 3.385 N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1sc(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)

IUPAC InChI key

KRMDPWLIHGQVGZ-UHFFFAOYSA-N
CJJ

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned