Chemical Components in the PDB

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AZE : Summary

Code

AZE

One-letter code

X

Molecule name

ALL-TRANS AXEROPHTHENE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohexene
OpenEye OEToolkits 1.5.0 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethyl-cyclohexene

Formula

C20 H30

Formal charge

0

Molecular weight

270.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C)C
SMILES CACTVS 3.341 CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
SMILES OpenEye OEToolkits 1.5.0 CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
Canonical SMILES CACTVS 3.341 C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C

IUPAC InChI

InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+

IUPAC InChI key

IDMGVRDNZFQORW-JWBAUCAFSA-N
AZE

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned