BioLiP

PDB

BioLiP

PDB CCD ID:

WT3

Number of entries in BioLiP:

Chemical formula:

C20 H20 F N5 O3 S

InChI:

InChI=1S/C20H20FN5O3S/c1-29-18-10-13(6-7-17(18)21)16-12-23-20-25-14-4-2-5-15(11-14)30(27,28)24-9-3-8-22-19(16)26-20/h2,4-7,10-12,24H,3,8-9H2,1H3,(H2,22,23,25,26)

InChIKey:

QPDPAWXTOAVKLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cccc(c4)N3
CACTVS 3.385	COc1cc(ccc1F)c2cnc3Nc4cccc(c4)[S](=O)(=O)NCCCNc2n3

Name:

6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

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).