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BioLiP

PDB CCD ID: IHJ
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N8 O
InChI: InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
InChIKey: VWGLHPDSAYQVRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5
ACDLabs 10.04N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C
CACTVS 3.341CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1
Name:9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE;
NVP-ABJ688
ChEMBL: CHEMBL188139
ZINC: ZINC000022932248
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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