Chemical Components in the PDB

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P0T : Summary

Code

P0T

One-letter code

X

Molecule name

cannabidiol

Synonyms

(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
OpenEye OEToolkits 2.0.6 2-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

Formula

C21 H30 O2

Formal charge

0

Molecular weight

314.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C)(\C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
SMILES CACTVS 3.385 CCCCCc1cc(O)c([CH]2C=C(C)CC[CH]2C(C)=C)c(O)c1
SMILES OpenEye OEToolkits 2.0.6 CCCCCc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O
Canonical SMILES CACTVS 3.385 CCCCCc1cc(O)c([C@@H]2C=C(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(CC[C@H]2C(=C)C)C)O

IUPAC InChI

InChI=1S/C21H30O2/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/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

IUPAC InChI key

QHMBSVQNZZTUGM-ZWKOTPCHSA-N
P0T

wwPDB Information

Atom count

53 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-16

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned