BioLiP

PDB

BioLiP

PDB CCD ID:

V4M

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl F2 N3 O4

InChI:

InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/t17-/m0/s1

InChIKey:

PWBHUSLMHZLGRN-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(C(=O)NCc1ccc2c(CN([CH]3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(C(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O)(F)F)Cl
ACDLabs 12.01	c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C(F)(F)c3ccc(cc3)Cl)=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(C(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O)(F)F)Cl
CACTVS 3.385	FC(F)(C(=O)NCc1ccc2c(CN([C@H]3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4

Name:

2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide

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).