BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9E

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl F2 N3 O

InChI:

InChI=1S/C21H22ClF2N3O/c22-17-6-14(12-1-2-12)5-15(7-17)20(21(28)26-11-19(23)24)27-18-4-3-13-9-25-10-16(13)8-18/h3-8,12,19-20,25,27H,1-2,9-11H2,(H,26,28)/t20-/m1/s1

InChIKey:

ZBDKUHJVDDPOHR-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1N[C@H](c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2
CACTVS 3.385	FC(F)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4
CACTVS 3.385	FC(F)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2
ACDLabs 14.52	FC(F)CNC(=O)C(Nc1ccc2CNCc2c1)c1cc(cc(Cl)c1)C1CC1

Name:

(2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide

ChEMBL:

CHEMBL5598576

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).