Chemical Components in the PDB

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HT5 : Summary

Code

HT5

One-letter code

X

Molecule name

(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-2-oxidanylidenethiolan-3-yl]decanamide

Formula

C14 H25 N O2 S

Formal charge

0

Molecular weight

271.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(O)=[S+]CC1)CCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCC(=O)N[CH]1CCSC1=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCC(=O)NC1CCSC1=O
Canonical SMILES CACTVS 3.385 CCCCCCCCCC(=O)N[C@H]1CCSC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCC(=O)N[C@H]1CCSC1=O

IUPAC InChI

InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1

IUPAC InChI key

PZUMIWRJDZWNPN-LBPRGKRZSA-N
HT5

wwPDB Information

Atom count

43 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-19

Last modified at

2020-01-14

Status

Released

Obsoleted

Not Assigned