BioLiP

PDB

BioLiP

PDB CCD ID:

BXM

Number of entries in BioLiP:

Chemical formula:

C34 H37 N5 O4

InChI:

InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)

InChIKey:

WHRCWROQSJHEBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C
CACTVS 3.385	CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
ACDLabs 12.01	c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C

Name:

4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide

ChEMBL:

CHEMBL1973138

ZINC:

ZINC000063539615

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).