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BioLiP

PDB CCD ID: 96Y
Number of entries in BioLiP: 1
Chemical formula: C21 H19 F2 N7
InChI: InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1
InChIKey: OIZRMKSUYVZCDN-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F
ACDLabs 12.01c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
OpenEye OEToolkits 2.0.6Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F
OpenEye OEToolkits 2.0.6Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CNCCC5(F)F
CACTVS 3.385Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[CH]5CNCCC5(F)F
Name:1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
ChEMBL: CHEMBL4076913
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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