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BioLiP

PDB CCD ID: QIU
Number of entries in BioLiP: 4
Chemical formula: C17 H17 N O3
InChI: InChI=1S/C17H17NO3/c1-12(19)18-9-8-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(20)21/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKey: VSVONDXWDQOLJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCc1cccc(c1)c2cccc(c2)C(=O)O
Name:3-[3-(2-acetamidoethyl)phenyl]benzoic acid
ChEMBL: CHEMBL4169572
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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