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BioLiP

PDB CCD ID: F9B
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N O4
InChI: InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1
InChIKey: KRBDCALBFRZJTM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OC[C@H](CNC(CO)CO)O
CACTVS 3.385OCC(CO)NC[CH](O)COc1cccc2ccccc12
CACTVS 3.385OCC(CO)NC[C@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OCC(CNC(CO)CO)O
Name:2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol

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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