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BioLiP

PDB CCD ID: 5CN
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O3
InChI: InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
InChIKey: NNPCFFIJVKYGHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO
ACDLabs 10.04N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO)cc3
CACTVS 3.341CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N
Name:5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
ChEMBL: CHEMBL400754
DrugBank: DB07167
ZINC: ZINC000014965469
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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