BioLiP

PDB

BioLiP

PDB CCD ID:

A1JHL

Number of entries in BioLiP:

Chemical formula:

C20 H20 F5 N3 O

InChI:

InChI=1S/C20H20F5N3O/c1-11-4-13(6-15(5-11)20(23,24)25)18(19(29)27-10-17(21)22)28-16-3-2-12-8-26-9-14(12)7-16/h2-7,17-18,26,28H,8-10H2,1H3,(H,27,29)/t18-/m0/s1

InChIKey:

DXHLVVVVEFLCRN-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(cc(c1)C(F)(F)F)[CH](Nc2ccc3CNCc3c2)C(=O)NCC(F)F
CACTVS 3.385	Cc1cc(cc(c1)C(F)(F)F)[C@H](Nc2ccc3CNCc3c2)C(=O)NCC(F)F
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)C(F)(F)F)C(C(=O)NCC(F)F)Nc2ccc3c(c2)CNC3
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)NCC(F)F)Nc2ccc3c(c2)CNC3

Name:

(2~{S})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamide

ChEMBL:

CHEMBL5605443

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).