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BioLiP

PDB CCD ID: SQC
Number of entries in BioLiP: 6
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:
SoftwareSMILES
ACDLabs 12.01O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4
CACTVS 3.385O=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, Peter L 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).

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