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BioLiP

PDB CCD ID: 9LN
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O3
InChI: InChI=1S/C22H21N5O3/c1-3-26-19-10-9-16(11-18(19)24-20(28)22(26)30)21(29)25(2)13-15-12-23-27(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)
InChIKey: WOECCYJDFDPEPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn(c3)c4ccccc4
CACTVS 3.385CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4
Name:1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide
ChEMBL: CHEMBL4293001
ZINC: ZINC000010677807
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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