Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CD0 : Summary

Code

CD0

One-letter code

X

Molecule name

2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
OpenEye OEToolkits 2.0.6 2-[(1~{R},2~{R},5~{S})-5-methyl-2-prop-1-en-2-yl-cyclohexyl]-5-pentyl-benzene-1,3-diol

Formula

C21 H32 O2

Formal charge

0

Molecular weight

316.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
SMILES CACTVS 3.385 CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1
SMILES OpenEye OEToolkits 2.0.6 CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O
Canonical SMILES CACTVS 3.385 CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O

IUPAC InChI

InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1

IUPAC InChI key

CODIXLGYYWMJFS-RYQLBKOJSA-N
CD0

wwPDB Information

Atom count

55 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-09

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned