BioLiP

PDB

BioLiP

PDB CCD ID:

A1L8T

Number of entries in BioLiP:

Chemical formula:

C35 H44 F2 N8 O3

InChI:

InChI=1S/C35H44F2N8O3/c1-3-35(46)41-28-19-29(40-33-21-34(39-22-38-33)45-30(8-15-48-45)23-16-24(36)18-25(37)17-23)32(47-2)20-31(28)44-9-6-27(7-10-44)43-13-11-42(12-14-43)26-4-5-26/h16-22,26-27,30H,3-15H2,1-2H3,(H,41,46)(H,38,39,40)/t30-/m1/s1

InChIKey:

SZLYMLSXCABOBL-SSEXGKCCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cc(Nc2cc(ncn2)N3OCC[CH]3c4cc(F)cc(F)c4)c(OC)cc1N5CCC(CC5)N6CCN(CC6)C7CC7
CACTVS 3.385	CCC(=O)Nc1cc(Nc2cc(ncn2)N3OCC[C@@H]3c4cc(F)cc(F)c4)c(OC)cc1N5CCC(CC5)N6CCN(CC6)C7CC7
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C4CC4)OC)Nc5cc(ncn5)N6[C@H](CCO6)c7cc(cc(c7)F)F
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C4CC4)OC)Nc5cc(ncn5)N6C(CCO6)c7cc(cc(c7)F)F

Name:

~{N}-[5-[[6-[(3~{R})-3-[3,5-bis(fluoranyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-phenyl]propanamide

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).