Chemical Components in the PDB

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QVM : Summary

Code

QVM

One-letter code

X

Molecule name

(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
OpenEye OEToolkits 2.0.7 (2~{E},4~{E},6~{E},8~{E},10~{E})-5,9-dimethyl-11-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]undeca-2,4,6,8,10-pentaenal

Formula

C22 H30 O2

Formal charge

0

Molecular weight

326.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(=C(CC(O)C1)C)\C=C\C(\C)=C\C=C\C(=C\C=C\C=O)C)(C)C
SMILES CACTVS 3.385 CC1=C(C=CC(C)=CC=CC(C)=CC=CC=O)C(C)(C)C[CH](O)C1
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=O)C)C
Canonical SMILES CACTVS 3.385 CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)C[C@H](O)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C

IUPAC InChI

InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1

IUPAC InChI key

BCNPTKKIVMTZFO-UWYNECTCSA-N
QVM

wwPDB Information

Atom count

54 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-31

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned