1CE

3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Created:	2009-02-03
Last modified:	2011-06-04

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3 entries where 1CE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	10

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Chemical Component Summary
Name	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one
Formula	C₁₂ H₁₂ N₆ O S
Molecular Weight	288.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
SMILES	CACTVS	3.341	O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
SMILES	OpenEye OEToolkits	1.5.0	C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
Canonical SMILES	CACTVS	3.341	O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
InChI	InChI	1.03	InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKey	InChI	1.03	QSBQXAOOVSQABJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06889
Name	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Groups	experimental
Synonyms	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGV...	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