BTN

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Summary

Name:BIOTIN
Formula:C10 H16 N2 O3 S
Formal charge:0
Molecular weight:244.311 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits1.7.65-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
SMILESCACTVS3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES_CANONICALOpenEye OEToolkits1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
SMILESOpenEye OEToolkits1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
171916
PDB entries from 2020-12-02