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BioLiP Library

PDB CCD ID: 55H
Number of entries in BioLiP: 1
Chemical formula: C14 H9 N5 O S
InChI: InChI=1S/C14H9N5OS/c20-11-4-3-9-12(18-19-13(9)17-11)10-7-16-14(21-10)8-2-1-5-15-6-8/h1-7H,(H2,17,18,19,20)
InChIKey: JCIZDZAGSUATFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1
OpenEye OEToolkits 1.9.2c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4
ACDLabs 12.01O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn4
Name:3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
ChEMBL: CHEMBL3759063
ZINC: ZINC000263620587
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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