Chemical Components in the PDB

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TCI : Summary

Code

TCI

One-letter code

X

Molecule name

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

Synonyms

Tetrahydrocannabinol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]isochromen-1-ol

Formula

C21 H30 O2

Formal charge

0

Molecular weight

314.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
SMILES OpenEye OEToolkits 1.7.0 CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
Canonical SMILES CACTVS 3.352 CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O

IUPAC InChI

InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

IUPAC InChI key

CYQFCXCEBYINGO-IAGOWNOFSA-N
TCI

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

2010-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned