Biotin | C10H16N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BODU
FormulaC10H16N2O3S
IUPAC InChI Key
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
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 Name
5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
Common NameBiotin
Canonical SMILES (Daylight)
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID22887
ChemSpider ID149962
ChEMBL ID 857
PDB hetId BTN
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time10:49:05 (hh:mm:ss)

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