BioLiP

PDB

BioLiP

PDB CCD ID:

XGG

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O3 S

InChI:

InChI=1S/C21H20N2O3S/c1-2-21(9-10-21)13-26-18-8-7-14(11-22-18)17-12-27-19(23-17)15-5-3-4-6-16(15)20(24)25/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,25)

InChIKey:

NMOXDKZFTLXESP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC1(CC1)COc1ccc(cn1)c1csc(n1)c1ccccc1C(=O)O
CACTVS 3.385	CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4ccccc4C(O)=O
OpenEye OEToolkits 2.0.7	CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4ccccc4C(=O)O

Name:

(2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic 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).