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BioLiP

PDB CCD ID: A1V
Number of entries in BioLiP: 1
Chemical formula: C20 H12 N6 O4 S4
InChI: InChI=1S/C20H12N6O4S4/c21-3-14-22-11(5-31-14)18-24-10(4-33-18)15-8(16-25-12(6-32-16)19(27)28)1-2-9(23-15)17-26-13(7-34-17)20(29)30/h1-2,4-7H,3,21H2,(H,27,28)(H,29,30)
InChIKey: YMFHXIFIYXCKLO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=O)O
ACDLabs 12.01c2(nc(c1nc(CN)sc1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C(O)=O)n5
CACTVS 3.385NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O
Name:2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
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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