BioLiP

PDB

BioLiP

PDB CCD ID:

NN6

Number of entries in BioLiP:

Chemical formula:

C17 H14 F4 N4 O

InChI:

InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26)

InChIKey:

YBJHLGWWZWMRCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F
CACTVS 3.385	NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F
ACDLabs 12.01	N\C(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F

Name:

~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

ChEMBL:

CHEMBL3654198

ZINC:

ZINC000203431621

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).