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BioLiP

PDB CCD ID: IZJ
Number of entries in BioLiP: 2
Chemical formula: C15 H14 Cl N5 O2
InChI: InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKey: XVYLJBSLJNNBSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)OC
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12
Name:methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
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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