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BioLiP

PDB CCD ID: U6H
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N7 O2
InChI: InChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)/t16-,18+
InChIKey: JLJXNSYNQKBEKE-MAEOIBBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)c5ccncc5
CACTVS 3.385COc1cccc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
CACTVS 3.385COc1cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
Name:4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
ChEMBL: CHEMBL5073844
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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