SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br N4 O2

InChI:

InChI=1S/C16H13BrN4O2/c17-11-5-6-14(18-9-11)20-15(22)7-8-21-10-19-13-4-2-1-3-12(13)16(21)23/h1-6,9-10H,7-8H2,(H,18,20,22)

InChIKey:

FGODKUDXJWXULG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)C(=O)N(C=N2)CCC(=O)Nc3ccc(cn3)Br
CACTVS 3.385	Brc1ccc(NC(=O)CCN2C=Nc3ccccc3C2=O)nc1

Name:

~{N}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide

ChEMBL:

ZINC:

ZINC000009304019

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).