BioLiP

PDB

BioLiP

PDB CCD ID:

WQ3

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O4

InChI:

InChI=1S/C16H14ClN3O4/c1-8-18-15(24-20-8)12-6-5-9(17)7-13(12)19-14(21)10-3-2-4-11(10)16(22)23/h5-7H,2-4H2,1H3,(H,19,21)(H,22,23)

InChIKey:

ITTMFAALHYWDBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(on1)c2ccc(cc2NC(=O)C3=C(CCC3)C(=O)O)Cl
ACDLabs 12.01	Cc1nc(on1)c1ccc(Cl)cc1NC(=O)C=1CCCC=1C(=O)O
CACTVS 3.385	Cc1noc(n1)c2ccc(Cl)cc2NC(=O)C3=C(CCC3)C(O)=O

Name:

2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]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).