BioLiP

PDB

BioLiP

PDB CCD ID:

A1H41

Number of entries in BioLiP:

Chemical formula:

C28 H27 N5 O2

InChI:

InChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)

InChIKey:

ZEVYGJZIWQEHME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6
CACTVS 3.385	COc1cccc(c1)c2cccc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)c45)c2

Name:

4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide

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).