BioLiP

PDB

BioLiP

PDB CCD ID:

WII

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O4 S

InChI:

InChI=1S/C21H25N3O4S/c1-21(2,3)20-22-16(24-28-20)15-13-7-4-5-10-14(13)29-18(15)23-17(25)11-8-6-9-12(11)19(26)27/h4-10H2,1-3H3,(H,23,25)(H,26,27)

InChIKey:

ZXVOGITXGGTCJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3
ACDLabs 12.01	O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)C

Name:

2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-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).