Chemical Components in the PDB

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T25 : Summary

Code

T25

One-letter code

X

Molecule name

(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid

Synonyms

12R,13S-epoxy-9(Z)-octadecenoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
OpenEye OEToolkits 1.5.0 (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid

Formula

C18 H32 O3

Formal charge

0

Molecular weight

296.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCC/C=C\CC1OC1CCCCC
SMILES CACTVS 3.341 CCCCC[CH]1O[CH]1CC=CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@H]1[C@H](O1)C\C=C/CCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1

IUPAC InChI key

CCPPLLJZDQAOHD-BEBBCNLGSA-N
T25

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned