BTI

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

Created:	2005-03-25
Last modified:	2024-09-27

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25 entries where BTI is found as a standalone ligand19 entries where BTI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	3
Bond Count	32
Aromatic Bond Count	0

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Chemical Component Summary
Name	5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
Systematic Name (OpenEye OEToolkits)	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
Molecular Weight	228.311
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	ARDNWGMSCXSPBF-CIUDSAMLSA-N

Drug Info: DrugBank

DrugBank ID	DB07497
Name	5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal
Groups	experimental
Synonyms	Biotin aldehyde 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal

Drug Targets

Name	Target Sequence	Pharmacological Action
Biotin/lipoyl attachment protein	MTVSIQMAGNLWKVHVKAGDQIEKGQEVAILESMKMEIPIVADRSGIVKE...	unknown
Pyruvate carboxylase, mitochondrial	MLKFRTVHGGLRLLGIRRTSTAPAASPNVRRLEYKPIKKVMVANRGEIAI...	unknown
Pyruvate carboxylase	MKQIKKLLVANRGEIAIRIFRAAAELDISTVAIYSNEDKSSLHRYKADES...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682