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BioLiP Library

PDB CCD ID: IHI
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N8 O
InChI: InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
InChIKey: JJNKDTWKWYLERH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5
ACDLabs 10.04N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4
Name:9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE;
NVP-ABI491
ChEMBL: CHEMBL188865
DrugBank: DB07967
ZINC: ZINC000013584947
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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