BioLiP

PDB

BioLiP

PDB CCD ID:

IU1

Number of entries in BioLiP:

Chemical formula:

C18 H21 F N2 O

InChI:

InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3

InChIKey:

JUWDSDKJBMFLHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
ACDLabs 12.01	O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
OpenEye OEToolkits 2.0.6	Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3

Name:

1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one

ChEMBL:

CHEMBL1410015

ZINC:

ZINC000000038235

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).