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BioLiP

PDB CCD ID: EOG
Number of entries in BioLiP: 4
Chemical formula: C18 H14 Cl N5 O
InChI: InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)
InChIKey: GUTVZXOGCBCORY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
ACDLabs 12.01c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl
Name:1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ChEMBL: CHEMBL4169339
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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