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BioLiP

PDB CCD ID: WY2
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N3 O4 S2
InChI: InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
InChIKey: CHNMLWCTGYMVFH-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
ACDLabs 10.04O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O
Name:(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
DrugBank: DB03970
ZINC: ZINC000031976933
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).
  • 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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