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BioLiP

PDB CCD ID: LCW
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N6 O
InChI: InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
InChIKey: LSWHKQJKPIFFMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N
CACTVS 3.385NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
Name:2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
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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