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BioLiP

PDB CCD ID: 2NI
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O3
InChI: InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
InChIKey: GVMUNGGWXRKCEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO
ACDLabs 10.04N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2
Name:N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA
ChEMBL: CHEMBL200435
DrugBank: DB06971
ZINC: ZINC000016051742
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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