Chemical Components in the PDB

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1PP : Summary

Code

1PP

One-letter code

X

Molecule name

1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
OpenEye OEToolkits 1.7.6 1-[2,3-bis(chloranyl)phenyl]-3-(5-tert-butyl-2-phenyl-pyrazol-3-yl)urea

Formula

C20 H20 Cl2 N4 O

Formal charge

0

Molecular weight

403.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl

IUPAC InChI

InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)

IUPAC InChI key

ZFJZXGAFKPFNSG-UHFFFAOYSA-N
1PP

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-19

Last modified at

2012-11-27

Status

Released

Obsoleted

Not Assigned