SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O2

InChI:

InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3

InChIKey:

PNNJMGGZMFGNDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C
CACTVS 3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3

Name:

2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline

ChEMBL:

ZINC:

ZINC000004117518

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).