BioLiP

PDB

BioLiP

PDB CCD ID:

C48

Number of entries in BioLiP:

Chemical formula:

C22 H26 N4 O4

InChI:

InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

InChIKey:

ZPFPZRVOBBMZMP-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
OpenEye OEToolkits 1.5.0	CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
CACTVS 3.341	CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
ACDLabs 10.04	O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncccc1)Cc2ccccc2

Name:

N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE

DrugBank:

DB02140

ZINC:

ZINC000003872096

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).