BioLiP

PDB

BioLiP

PDB CCD ID:

59B

Number of entries in BioLiP:

Chemical formula:

C19 H17 N7 O2

InChI:

InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)

InChIKey:

HWBRIQBWLONMBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5
ACDLabs 12.01	c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
CACTVS 3.385	O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2

Name:

morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

ChEMBL:

CHEMBL4087876

ZINC:

ZINC000006792710

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).