BioLiP

PDB

BioLiP

PDB CCD ID:

V6A

Number of entries in BioLiP:

Chemical formula:

C17 H13 F6 N7 O

InChI:

InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)

InChIKey:

SRMSVLNNUIPUGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
OpenEye OEToolkits 2.0.7	c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01	c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3

Name:

selinexor, bound form;
3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide

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).