Chemical Components in the PDB

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P3U : Summary

Code

P3U

One-letter code

X

Molecule name

2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.2 2,6-bis(chloranyl)-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-4-yl)benzenesulfonamide

Formula

C24 H30 Cl2 N6 O2 S

Formal charge

0

Molecular weight

537.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C
SMILES CACTVS 3.385 CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
Canonical SMILES CACTVS 3.385 CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

IUPAC InChI

InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3

IUPAC InChI key

WKTSLVQYGBHNRV-UHFFFAOYSA-N
P3U

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-09

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned