Chemical Components in the PDB

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29V : Summary

Code

29V

One-letter code

X

Molecule name

(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
OpenEye OEToolkits 1.7.6 (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]octa-3,6-dienoic acid

Formula

C21 H26 O2

Formal charge

0

Molecular weight

310.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(=C\C/C=C(\C=C2\c1c(cccc1)C(CC2)C)C)\C
SMILES CACTVS 3.385 C[CH]1CCC(=CC(C)=CCC=C(C)CC(O)=O)c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(=CC(=CCC=C(C)CC(=O)O)C)c2c1cccc2
Canonical SMILES CACTVS 3.385 C[C@H]1CC\C(=C/C(C)=C\C\C=C(/C)CC(O)=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CC/C(=C\C(=C/C/C=C(\C)/CC(=O)O)\C)/c2c1cccc2

IUPAC InChI

InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7-10,13,17H,6,11-12,14H2,1-3H3,(H,22,23)/b15-7-,16-8+,18-13+/t17-/m0/s1

IUPAC InChI key

AAFLIKIWMRJTLU-JOVHMOHQSA-N
29V

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-13

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned