Chemical Components in the PDB

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0SV : Summary

Code

0SV

One-letter code

X

Molecule name

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
OpenEye OEToolkits 1.7.6 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(5-oxidanylpentyl)urea

Formula

C20 H30 N4 O2

Formal charge

0

Molecular weight

358.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO

IUPAC InChI

InChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)

IUPAC InChI key

KYUWRMMQYZFHGQ-UHFFFAOYSA-N
0SV

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned