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BioLiP

PDB CCD ID: 3B6
Number of entries in BioLiP: 1
Chemical formula: C18 H14 I N3 O3
InChI: InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKey: RXSZCFAPSDTELY-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
ACDLabs 10.04N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C
OpenEye OEToolkits 1.5.0CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
CACTVS 3.341C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
OpenEye OEToolkits 1.5.0C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
Name:(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
DrugBank: DB07039
ZINC: ZINC000039037297
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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