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BioLiP

PDB CCD ID: 5G0
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N3 O7
InChI: InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m1/s1
InChIKey: PBLNJFVQMUMOJY-UYZOWNTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
Name:(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate
ZINC: ZINC000044154749
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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