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BioLiP

PDB CCD ID: M06
Number of entries in BioLiP: 1
Chemical formula: C20 H14 Cl N5 O2
InChI: InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
InChIKey: YMRUCOCNLHJFRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1
ACDLabs 12.01N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N
Name:3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
ChEMBL: CHEMBL1928643
ZINC: ZINC000082156379
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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