BioLiP

PDB

BioLiP

PDB CCD ID:

M8I

Number of entries in BioLiP:

Chemical formula:

C20 H17 F N2 O3

InChI:

InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)

InChIKey:

DVEWQLDDFLVLMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1
CACTVS 3.385	NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F

Name:

3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid

ZINC:

ZINC000002884492

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).