Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CIO : Summary

Code

CIO

One-letter code

X

Molecule name

CILOMILAST

Synonyms

CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 cis-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0 4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl)cyclohexane-1-carboxylic acid

Formula

C20 H25 N O4

Formal charge

0

Molecular weight

343.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
SMILES CACTVS 3.341 COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N
Canonical SMILES CACTVS 3.341 COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N

IUPAC InChI

InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-

IUPAC InChI key

CFBUZOUXXHZCFB-OYOVHJISSA-N
CIO

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned