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BioLiP

PDB CCD ID: 8M7
Number of entries in BioLiP: 2
Chemical formula: C19 H27 N3 O7
InChI: InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1
InChIKey: ILCJHDDOBKGXME-OXSJTRRESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C)C(CC)C(NC\1C(C(O)C(CO)OC/1=N/OC(Nc2ccccc2)=O)O)=O
CACTVS 3.385CCC(CC)C(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO)OC/1=N/OC(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.6CCC(CC)C(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.385CCC(CC)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.6CCC(CC)C(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
Name:N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide
ChEMBL: CHEMBL254583
ZINC: ZINC000040616211
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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