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BioLiP

PDB CCD ID: XX6
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N O4
InChI: InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m1/s1
InChIKey: WXMOCMHFWHZBSU-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O
CACTVS 3.341OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2cccc3)OC[C@@H](CNC(CO)CO)O
CACTVS 3.341OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3ccccc13
Name:2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL;
(R)-DIHYDROXY-PHENANTHRENOLOL
ZINC: ZINC000016052580
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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