MCI

(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID

Created: 1999-11-10
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count50
Aromatic Bond Count16
2D diagram of MCI
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Chemical Component Summary

Name(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
SynonymsMERCAPTOCARBOXYLATE INHIBITOR
Systematic Name (OpenEye OEToolkits)2-[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid
FormulaC19 H19 N5 O3 S2
Molecular Weight429.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(=N\C(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
SMILESCACTVS3.341OC(=O)C(=NC(=O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
Canonical SMILESCACTVS3.341 OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
InChIInChI1.03 InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
InChIKeyInChI1.03 DUKDFMPUZRDWLT-CQSZACIVSA-N

Drug Info: DrugBank

DrugBank IDDB02706 
NameMercaptocarboxylate Inhibitor
Groups experimental
SynonymsMercaptocarboxylate Inhibitor

Drug Targets

NameTarget SequencePharmacological ActionActions
Beta-lactamase IMP-1MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVP...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

Related Resource References

Resource NameReference
PubChem 5288784