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BioLiP Library

PDB CCD ID: 61L
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N O2 S
InChI: InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19)
InChIKey: WXFNVVGSUPMXIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O
CACTVS 3.385CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O
Name:4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
ZINC: ZINC000584905327
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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