BioLiP

PDB

BioLiP

PDB CCD ID:

N6Z

Number of entries in BioLiP:

Chemical formula:

C27 H29 F2 N5 O3

InChI:

InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)

InChIKey:

CTBIYDHGUMTQNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F
CACTVS 3.385	CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C

Name:

~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide

ChEMBL:

CHEMBL4468719

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).