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BioLiP

PDB CCD ID: 49I
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N O3 S
InChI: InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKey: ITAWNUSVGMPVHR-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4ccccc4C3
CACTVS 3.385OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@@H]3CCc4ccccc4C3)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O
Name:2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
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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