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BioLiP

PDB CCD ID: 877
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Br N4 O4
InChI: InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
InChIKey: GKODDLYLEKSDJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N
ACDLabs 10.04Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N
CACTVS 3.341CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
Name:N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
ChEMBL: CHEMBL382639
DrugBank: DB07272
ZINC: ZINC000014960080
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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