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5CQ : Summary

Code

5CQ

One-letter code

X

Molecule name

(1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits 1.9.2 (1S,3aR,5S,7aS)-7a-methyl-5-(2-methyl-4-oxidanyl-phenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

Formula

C17 H24 O2

Formal charge

0

Molecular weight

260.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C
SMILES CACTVS 3.385 Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3C2
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O
Canonical SMILES CACTVS 3.385 Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O)C)O

IUPAC InChI

InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1

IUPAC InChI key

ZTEAIIVUHZBCFL-RMHZUWNSSA-N
5CQ

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-04

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned