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BioLiP

PDB CCD ID: 04B
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N O2
InChI: InChI=1S/C12H19NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8,13H2,1H3/t9-,11+,12+/m1/s1
InChIKey: QCUSFENRXRYWFV-USWWRNFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)N)O
CACTVS 3.370C[C@H](CO)[C@H](O)[C@@H](N)Cc1ccccc1
ACDLabs 12.01OCC(C)C(O)C(N)Cc1ccccc1
CACTVS 3.370C[CH](CO)[CH](O)[CH](N)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(CO)C(C(Cc1ccccc1)N)O
Name:2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
ZINC: ZINC000098207758
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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