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BioLiP Library

PDB CCD ID: UX3
Number of entries in BioLiP: 1
Chemical formula: C28 H28 N6 O2
InChI: InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)
InChIKey: ADTIQGKCZQHSQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccc(cc5)c6ccccc6)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
Name:3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
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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