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BioLiP Library

PDB CCD ID: 7GL
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N6 O
InChI: InChI=1S/C16H18N6O/c1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14/h4-8,18H,1-3H3,(H2,17,23)(H,20,21)
InChIKey: SNVFFECYFQEWTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cc(C)cc1C)Nc2nn3c(c(c2)NC)ncc3C(=O)N
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)Nc2cc(c3ncc(n3n2)C(=O)N)NC)C
CACTVS 3.385CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O
Name:6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
ChEMBL: CHEMBL4279157
ZINC: ZINC000584905437
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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