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BioLiP

PDB CCD ID: 7YK
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O3
InChI: InChI=1S/C24H27N5O3/c1-16-12-22(30)29(21-7-10-32-11-8-21)27-23(16)17-2-4-20(5-3-17)26-24(31)28-14-18-6-9-25-13-19(18)15-28/h2-6,9,13,16,21H,7-8,10-12,14-15H2,1H3,(H,26,31)/t16-/m1/s1
InChIKey: YFHOMYWNYOHHDS-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5
CACTVS 3.385C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
CACTVS 3.385C[CH]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
Name:N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
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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