Chemical Components in the PDB

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863 : Summary

Code

863

One-letter code

X

Molecule name

5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

Formula

C20 H28 N2 O3

Formal charge

0

Molecular weight

344.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C

IUPAC InChI

InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3

IUPAC InChI key

XDNJVOAEUWIGML-UHFFFAOYSA-N
863

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-13

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned