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BioLiP

PDB CCD ID: SJ0
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N6 O2
InChI: InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1
InChIKey: GMHAIVQASIBHJM-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1
OpenEye OEToolkits 2.0.7CN1CCC(C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N
OpenEye OEToolkits 2.0.7CN1CC[C@H](C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N
CACTVS 3.385CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
CACTVS 3.385CN1CC[CH](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
Name:N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
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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