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BioLiP

PDB CCD ID: MCI
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N5 O3 S2
InChI: 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
InChIKey: DUKDFMPUZRDWLT-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
CACTVS 3.341OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
CACTVS 3.341OC(=O)C(=NC(=O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
ACDLabs 10.04O=C(O)C(=N\C(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
Name:(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID;
MERCAPTOCARBOXYLATE INHIBITOR
DrugBank: DB02706
ZINC: ZINC000263620375
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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