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BioLiP

PDB CCD ID: VS8
Number of entries in BioLiP: 4
Chemical formula: C24 H25 N5
InChI: InChI=1S/C24H25N5/c25-24-28-22(26-18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)21(27-23(20)29-24)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H4,25,26,27,28,29)
InChIKey: FPNOXHURARDDEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c4c(c(nc1N)NC2CCCCC2)c(c(c3ccccc3)n4)c5ccccc5
CACTVS 3.385Nc1nc(NC2CCCCC2)c3c([nH]c(c4ccccc4)c3c5ccccc5)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N
Name:N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318922
ZINC: ZINC000222801054
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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