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BioLiP

PDB CCD ID: 20A
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N5 O2
InChI: InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
InChIKey: QZGJNFBMYYEFGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4
OpenEye OEToolkits 1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4
CACTVS 3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
Name:1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide;
N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
ChEMBL: CHEMBL521203
DrugBank: DB06909
ZINC: ZINC000042878481
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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