BioLiP

PDB

BioLiP

PDB CCD ID:

2IX

Number of entries in BioLiP:

Chemical formula:

C28 H37 F2 N11 O4

InChI:

InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)

InChIKey:

DQXALALSPTWDRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)F)N)C(=O)C5CCN(CC5)C(=O)C=C
ACDLabs 12.01	C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
CACTVS 3.385	CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=C

Name:

N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide

ChEMBL:

CHEMBL5268290

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).