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BioLiP

PDB CCD ID: 666
Number of entries in BioLiP: 4
Chemical formula: C24 H24 I N3 O2
InChI: InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKey: QNURTFDBHAQRSI-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I
CACTVS 3.341C[CH]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
OpenEye OEToolkits 1.5.0CC1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I
ACDLabs 10.04O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4
CACTVS 3.341C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
Name:6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE;
(5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
DrugBank: DB01640
ZINC: ZINC000012500945
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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