BioLiP

PDB

BioLiP

PDB CCD ID:

WQ8

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O2 S

InChI:

InChI=1S/C15H15NO2S/c17-15(18)13-9-6-5-8(7-9)12(13)14-16-10-3-1-2-4-11(10)19-14/h1-4,8-9,12-13H,5-7H2,(H,17,18)/t8-,9+,12+,13+/m0/s1

InChIKey:

SEAHMXJMFDLNIE-HIAZDOBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)[C@@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O
CACTVS 3.385	OC(=O)[CH]1[CH]2CC[CH](C2)[CH]1c3sc4ccccc4n3
CACTVS 3.385	OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c3sc4ccccc4n3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)C3C4CCC(C4)C3C(=O)O
ACDLabs 12.01	O=C(O)C1C2CCC(C2)C1c1nc2ccccc2s1

Name:

(1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

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).