Chemical Components in the PDB

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OPB : Summary

Code

OPB

One-letter code

X

Molecule name

4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE

Synonyms

OXYPHENBUTAZONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
OpenEye OEToolkits 1.5.0 (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione

Formula

C19 H20 N2 O3

Formal charge

0

Molecular weight

324.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3
SMILES CACTVS 3.341 CCCC[CH]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3
Canonical SMILES CACTVS 3.341 CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3

IUPAC InChI

InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1

IUPAC InChI key

HFHZKZSRXITVMK-KRWDZBQOSA-N
OPB

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned