BioLiP

PDB

BioLiP

PDB CCD ID:

9EM

Number of entries in BioLiP:

Chemical formula:

C25 H25 F3 N8 O2

InChI:

InChI=1S/C25H25F3N8O2/c1-15(37)34-10-9-33(23(38)24(34,2)3)17-6-4-5-16(11-17)20-12-18(21-22(29)30-14-32-36(20)21)19-7-8-31-35(19)13-25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,29,30,32)

InChIKey:

KSAKMNJFOKNIAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F
ACDLabs 12.01	CC1(C)C(=O)N(CCN1C(=O)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F
CACTVS 3.385	CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C

Name:

4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one

ChEMBL:

CHEMBL4059848

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).