BioLiP

PDB

BioLiP

PDB CCD ID:

YFV

Number of entries in BioLiP:

Chemical formula:

C23 H28 N8 S

InChI:

InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)

InChIKey:

XEPJRTLAIQBJBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
OpenEye OEToolkits 2.0.7	CC(C)c1nnc(s1)c2cccc(c2)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
CACTVS 3.385	CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2

Name:

5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-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).