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BioLiP

PDB CCD ID: AFK
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl N O
InChI: InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
InChIKey: FAUPJNHBQZGWOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C)cc1c2ccc(CN)cc2Cl
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)c2ccc(cc2Cl)CN)OC
Name:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
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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