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BioLiP

PDB CCD ID: L1E
Number of entries in BioLiP: 2
Chemical formula: C26 H19 Cl N8
InChI: InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl
ACDLabs 11.02Clc1ccc(cc1)Nc2nccc3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C
CACTVS 3.352Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
Name:N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine;
N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine
ChEMBL: CHEMBL1197798
ZINC: ZINC000039300628
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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