BioLiP

PDB

BioLiP

PDB CCD ID:

2VI

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl F2 N2 O3

InChI:

InChI=1S/C23H23ClF2N2O3/c1-30-12-2-10-28-11-9-16-18(13-14-3-5-15(24)6-4-14)27-21-19(31-23(25)26)8-7-17(20(16)21)22(28)29/h3-8,23,27H,2,9-13H2,1H3

InChIKey:

JQPOHKBQWZJSLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
OpenEye OEToolkits 2.0.7	COCCCN1CCc2c([nH]c3c2c(ccc3OC(F)F)C1=O)Cc4ccc(cc4)Cl

Name:

5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

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).