Chemical Components in the PDB

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BTN : Summary

Code

BTN

One-letter code

X

Molecule name

BIOTIN

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.7.6 5-[(3aS,4S,6aR)-2-oxidanylidene-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 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)O
SMILES CACTVS 3.385 OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 1.7.6 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-ZKWXMUAHSA-N

Is part of

B0F
BTN

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

1999-07-08

Last modified at

2014-04-29

Status

Released

Obsoleted

Not Assigned