BioLiP

PDB

BioLiP

PDB CCD ID:

S5M

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O

InChI:

InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)

InChIKey:

ODLDMAFDYHTWSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
CACTVS 3.385	CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34

Name:

4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

ChEMBL:

CHEMBL4755663

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).