BioLiP

PDB

BioLiP

PDB CCD ID:

L7V

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c21-14(9-11-3-1-7-17-10-11)20-8-2-4-13(20)15-18-16(22-19-15)12-5-6-12/h1,3,7,10,12-13H,2,4-6,8-9H2/t13-/m0/s1

InChIKey:

SHUFUJKRBBPZHJ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Cc1cccnc1)N2CCC[CH]2c3noc(n3)C4CC4
CACTVS 3.385	O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4
OpenEye OEToolkits 2.0.7	c1cc(cnc1)CC(=O)N2CCC[C@H]2c3nc(on3)C4CC4
ACDLabs 12.01	O=C(Cc1cccnc1)N1CCCC1c1nc(on1)C1CC1
OpenEye OEToolkits 2.0.7	c1cc(cnc1)CC(=O)N2CCCC2c3nc(on3)C4CC4

Name:

1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

ZINC:

ZINC000084422182

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).