BioLiP

PDB

BioLiP

PDB CCD ID:

E3A

Number of entries in BioLiP:

Chemical formula:

C19 H17 F N4 O4

InChI:

InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+

InChIKey:

FNIBKVOGYHDUDM-UOIKSKOESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(=O)CCC5=O)F
ACDLabs 12.01	N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
CACTVS 3.385	Fc1ccc(cc1)n2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)CCC5=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5C(=O)CCC5=O)F
CACTVS 3.385	Fc1ccc(cc1)n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(=O)CCC5=O

Name:

1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione

ChEMBL:

CHEMBL4076777

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).