BioLiP

PDB

BioLiP

PDB CCD ID:

WJH

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O5 S

InChI:

InChI=1S/C20H21N3O5S/c24-17(11-7-8-27-9-13(11)20(25)26)22-19-15(12-3-1-2-4-14(12)29-19)18-21-16(23-28-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26)

InChIKey:

SDROMBPMGRXOSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1
ACDLabs 12.01	O=C(O)C=1COCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
CACTVS 3.385	OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5

Name:

4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-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).