BioLiP

PDB

BioLiP

PDB CCD ID:

A1JMO

Number of entries in BioLiP:

Chemical formula:

C27 H32 F3 N4 O P

InChI:

InChI=1S/C27H32F3N4OP/c1-33-16-13-21(14-17-33)32-25-7-4-8-26-24(25)18-22(34(26)19-27(28,29)30)6-5-15-31-20-9-11-23(12-10-20)36(2,3)35/h4,7-12,18,21,31-32H,13-17,19H2,1-3H3

InChIKey:

TWHPNHHZQSJOEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(cc4)[P](C)(C)=O
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)Nc2cccc3c2cc(n3CC(F)(F)F)C#CCNc4ccc(cc4)P(=O)(C)C

Name:

2-[3-[(4-dimethylphosphorylphenyl)amino]prop-1-ynyl]-~{N}-(1-methylpiperidin-4-yl)-1-[2,2,2-tris(fluoranyl)ethyl]indol-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).