Chemical Components in the PDB

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BTQ : Summary

Code

BTQ

One-letter code

X

Molecule name

EPI-BIOTIN

Synonyms

5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

Systematic names

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

Formula

C10 H16 N2 O3 S

Formal charge

0

Molecular weight

244.311 Da

SMILES

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

IUPAC InChI

InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1

IUPAC InChI key

YBJHBAHKTGYVGT-OOZYFLPDSA-N
BTQ

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned