Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BTI : Summary

Code

BTI

One-letter code

X

Molecule name

5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal
OpenEye OEToolkits 1.5.0 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanal

Formula

C10 H16 N2 O2 S

Formal charge

0

Molecular weight

228.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC2C(SCC2N1)CCCCC=O
SMILES CACTVS 3.341 O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(S1)CCCCC=O)NC(=O)N2
Canonical SMILES CACTVS 3.341 O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2

IUPAC InChI

InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

IUPAC InChI key

ARDNWGMSCXSPBF-CIUDSAMLSA-N
BTI

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned