BioLiP

PDB

BioLiP

PDB CCD ID:

X99

Number of entries in BioLiP:

Chemical formula:

C20 H21 F2 N3 O4

InChI:

InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1

InChIKey:

ZSXNPAWXICXNGZ-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4
ACDLabs 10.04	FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4CCCC4)(F)F
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(C[C@H]3C(=O)N4CCCC4)(F)F
CACTVS 3.341	FC1(F)C[CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4

Name:

2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL458975

DrugBank:

DB08739

ZINC:

ZINC000039197308

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).