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BioLiP

PDB CCD ID: L90
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N7 O2
InChI: InChI=1S/C20H21N7O2/c1-4-5-8-26-14(15-11(2)6-7-13-12(15)9-21-24-13)10-27-16-17(22-19(26)27)25(3)20(29)23-18(16)28/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,24)(H,23,28,29)
InChIKey: DQROUBDXZUEWBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4c(ccc5c4cn[nH]5)C
CACTVS 3.370CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4c(C)ccc5[nH]ncc45
ACDLabs 12.01O=C5c1c(nc4n1cc(c2c(ccc3c2cnn3)C)n4CCCC)N(C(=O)N5)C
Name:8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
ChEMBL: CHEMBL3774978
ZINC: ZINC000095921223
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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