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BioLiP

PDB CCD ID: 049
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N O3
InChI: InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
InChIKey: JMHXNXJFBFTKHQ-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O
ACDLabs 12.01O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O
CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2
Name:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
ZINC: ZINC000095920946
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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