BioLiP

PDB

BioLiP

PDB CCD ID:

8FQ

Number of entries in BioLiP:

Chemical formula:

C24 H27 F N6 O3

InChI:

InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1

InChIKey:

DMTSALXYYYZIBF-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c2cccc(c2nc1C(CCCNC(=N)CF)NC(=O)c3cccc4c3C(=O)NC4)OC
OpenEye OEToolkits 2.0.6	[H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)NC4
CACTVS 3.385	COc1cccc2n(C)c(nc12)[CH](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34
CACTVS 3.385	COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34

Name:

~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide

ChEMBL:

CHEMBL4214962

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).