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BioLiP

PDB CCD ID: 788
Number of entries in BioLiP: 4
Chemical formula: C24 H19 N5 O
InChI: InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)
InChIKey: HIUJNBXYERGONS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c5ccccc5
CACTVS 3.385Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C(=O)NCc5ccccc5
ACDLabs 12.01O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C
Name:N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBL: CHEMBL4863742
ZINC: ZINC000098208563
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)(download the PDF file).
  • 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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