BioLiP

PDB

BioLiP

PDB CCD ID:

T1N

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.0	CC(c1ccc2cc(ccc2c1)SC)C(=O)O
CACTVS 3.370	CSc1ccc2cc(ccc2c1)[CH](C)C(O)=O
ACDLabs 12.01	O=C(O)C(c1ccc2c(c1)ccc(SC)c2)C
OpenEye OEToolkits 1.7.0	C[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, Lydia 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).