BioLiP

PDB

BioLiP

PDB CCD ID:

9M3

Number of entries in BioLiP:

Chemical formula:

C32 H35 N7 O3

InChI:

InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)

InChIKey:

BRQYZNVVGDQNTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
OpenEye OEToolkits 2.0.6	Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
ACDLabs 12.01	c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N

Name:

N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide

ChEMBL:

CHEMBL4209148

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).