BioLiP

PDB

BioLiP

PDB CCD ID:

HL1

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N O3

InChI:

InChI=1S/C21H18F3NO3/c1-26-19-5-10-3-4-18-12(11(10)8-20(19)27-2)7-17(25)21(28-18)13-6-15(23)16(24)9-14(13)22/h3-6,8-9,17,21H,7,25H2,1-2H3/t17-,21+/m0/s1

InChIKey:

NXPAPTOHRVIGJL-LAUBAEHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cc2ccc3c(c2cc1OC)CC(C(O3)c4cc(c(cc4F)F)F)N
OpenEye OEToolkits 2.0.4	COc1cc2ccc3c(c2cc1OC)C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N
CACTVS 3.385	COc1cc2ccc3O[CH]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F
CACTVS 3.385	COc1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F

Name:

(2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine

ChEMBL:

CHEMBL3941804

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).