Chemical Components in the PDB

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2TX : Summary

Code

2TX

One-letter code

X

Molecule name

(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane

Synonyms

2,3-Oxidosqualene

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
OpenEye OEToolkits 1.7.6 (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

Formula

C30 H50 O

Formal charge

0

Molecular weight

426.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)\C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C

IUPAC InChI

InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1

IUPAC InChI key

QYIMSPSDBYKPPY-RSKUXYSASA-N
2TX

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned