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BioLiP

PDB CCD ID: 32H
Number of entries in BioLiP: 2
Chemical formula: C14 H6 Br2 N2 O2 S
InChI: InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)
InChIKey: BLJQBTCHXOTSEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br
ACDLabs 12.01Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3
Name:2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
Br2-A769662core
ZINC: ZINC000098208385
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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