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BioLiP Library

PDB CCD ID: 57X
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N5 O S
InChI: InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)
InChIKey: VOOCDNWLHBWIJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4
ACDLabs 12.01C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O
OpenEye OEToolkits 1.9.2CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O
Name:7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
ChEMBL: CHEMBL3810359
ZINC: ZINC000205861192
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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