BioLiP

PDB

BioLiP

PDB CCD ID:

SQC

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O3

InChI:

InChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2

InChIKey:

PPDXHFIWMLVDEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4
CACTVS 3.385	O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4

Name:

3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione

ChEMBL:

CHEMBL4101131

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).