BioLiP

PDB

BioLiP

PDB CCD ID:

A1ICJ

Number of entries in BioLiP:

Chemical formula:

C19 H15 F3 N2 O3

InChI:

InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)

InChIKey:

CSKDFZIMJXRJGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C5)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[CH]3[CH]4C=C[CH]([CH]5C[CH]45)[CH]3C2=O
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5C4C5)C(F)(F)F

Name:

Tecovirimat;
~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-bis(oxidanylidene)-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide

ChEMBL:

CHEMBL1257073

DrugBank:

DB12020

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).