Chemical Components in the PDB

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2CV : Summary

Code

2CV

One-letter code

X

Molecule name

HEGA-10

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]decanamide

Formula

C18 H37 N O7

Formal charge

0

Molecular weight

379.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.352 CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1

IUPAC InChI key

ITEIKACYSCODFV-ATLSCFEFSA-N
2CV

wwPDB Information

Atom count

63 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned