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BioLiP

PDB CCD ID: MH5
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N O2 S
InChI: InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKey: PMNTXRWWXFDZFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(CNc2cccc(c2)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(s1)CNc2cccc(c2)C(=O)O
Name:3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
ZINC: ZINC000000502908
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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