BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5T

Number of entries in BioLiP:

Chemical formula:

C23 H22 F4 N6 O

InChI:

InChI=1S/C23H22F4N6O/c1-32(15(14-6-2-3-8-28-14)7-11-33-9-4-5-10-33)23-31-30-22(34-23)13-12-29-21-16(13)17(24)18(25)19(26)20(21)27/h2-3,6,8,12,15,29H,4-5,7,9-11H2,1H3/t15-/m1/s1

InChIKey:

IUWAZBMFUACYBK-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)[C@H](CCN4CCCC4)c5ccccn5
OpenEye OEToolkits 2.0.7	CN(c1nnc(o1)c2c[nH]c3c2c(c(c(c3F)F)F)F)C(CCN4CCCC4)c5ccccn5
CACTVS 3.385	CN([CH](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45
CACTVS 3.385	CN([C@H](CCN1CCCC1)c2ccccn2)c3oc(nn3)c4c[nH]c5c(F)c(F)c(F)c(F)c45

Name:

~{N}-methyl-~{N}-[(1~{R})-1-pyridin-2-yl-3-pyrrolidin-1-yl-propyl]-5-[4,5,6,7-tetrakis(fluoranyl)-1~{H}-indol-3-yl]-1,3,4-oxadiazol-2-amine

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).