Chemical Components in the PDB

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J2E : Summary

Code

J2E

One-letter code

X

Molecule name

1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

Systematic names

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

Formula

C24 H34 N2 O3

Formal charge

0

Molecular weight

398.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES OpenEye OEToolkits 2.0.6 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C

IUPAC InChI

InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3

IUPAC InChI key

MDEBQDIFTFRECC-UHFFFAOYSA-N
J2E

wwPDB Information

Atom count

63 (29 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