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BioLiP

PDB CCD ID: 50H
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O3
InChI: InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)
InChIKey: QJHCMTUHZIJSPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N
CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
Name:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
ChEMBL: CHEMBL3265005
ZINC: ZINC000166117285
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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