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BioLiP Library

PDB CCD ID: T1N
Number of entries in BioLiP: 4
Chemical formula: C14 H14 O2 S
InChI: InChI=1S/C14H14O2S/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKey: DZFJDDMBLJXLJL-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.0CC(c1ccc2cc(ccc2c1)SC)C(=O)O
CACTVS 3.370CSc1ccc2cc(ccc2c1)[CH](C)C(O)=O
ACDLabs 12.01O=C(O)C(c1ccc2c(c1)ccc(SC)c2)C
OpenEye OEToolkits 1.7.0C[C@@H](c1ccc2cc(ccc2c1)SC)C(=O)O
Name:(2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
ChEMBL: CHEMBL1236131
ZINC: ZINC000058638420
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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