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BioLiP

PDB CCD ID: 3AC
Number of entries in BioLiP: 1
Chemical formula: C17 H15 I N2 O2
InChI: InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
InChIKey: XMFUXIRAVPMVRS-FNORWQNLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)CC
CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C
CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#N)c2)I
Name:(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
DrugBank: DB07035
ZINC: ZINC000018498297
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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