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BioLiP Library

PDB CCD ID: 4VB
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N5 O
InChI: InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)
InChIKey: ALNKCGBLFMOHAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
CACTVS 3.385O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
OpenEye OEToolkits 1.9.2c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4
Name:4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
ChEMBL: CHEMBL3604856
ZINC: ZINC000263620240
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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