BioLiP

PDB

BioLiP

PDB CCD ID:

IDN

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O2

InChI:

InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+

InChIKey:

VAZMNDXVXVUKFY-JXMROGBWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O)CC4
ACDLabs 10.04	O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4)C
OpenEye OEToolkits 1.5.0	Cn1cc(c2c1cccc2)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
CACTVS 3.341	CN(Cc1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
CACTVS 3.341	CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc4NC(=O)CCc4c3

Name:

(E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE;
INDOLE NAPHTHYRIDINONE

ChEMBL:

CHEMBL42208

DrugBank:

DB01691

ZINC:

ZINC000006815463

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).