BioLiP

PDB

BioLiP

PDB CCD ID:

VI9

Number of entries in BioLiP:

Chemical formula:

C18 H16 F3 N3 O4 S

InChI:

InChI=1S/C18H16F3N3O4S/c1-7-11(8-5-6-8)12(14-23-17(24-28-14)18(19,20)21)15(29-7)22-13(25)9-3-2-4-10(9)16(26)27/h8H,2-6H2,1H3,(H,22,25)(H,26,27)

InChIKey:

JKQLCIPECSRXPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)C=1CCCC=1C(=O)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4
CACTVS 3.385	Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4

Name:

2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

ChEMBL:

CHEMBL3896829

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).