Chemical Components in the PDB

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RLW : Summary

Code

RLW

One-letter code

X

Molecule name

3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one

Formula

C17 H22 N2 O3

Formal charge

0

Molecular weight

302.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C

IUPAC InChI

InChI=1S/C17H22N2O3/c1-17(2)15(18-19-16(17)20)11-8-9-13(21-3)14(10-11)22-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,19,20)

IUPAC InChI key

OEXHNVPDHFPXCA-UHFFFAOYSA-N
RLW

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-08

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned