BioLiP

PDB

BioLiP

PDB CCD ID:

9EL

Number of entries in BioLiP:

Chemical formula:

C21 H15 F3 N2 O2

InChI:

InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1

InChIKey:

OGGAKUIGELBYAA-GHTZIAJQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N
CACTVS 3.385	COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
OpenEye OEToolkits 2.0.6	COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N
CACTVS 3.385	COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
ACDLabs 12.01	c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F

Name:

(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile

ChEMBL:

CHEMBL4550812

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).