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BioLiP

PDB CCD ID: 2DM
Number of entries in BioLiP: 0
Chemical formula: C20 H19 O6 P
InChI: InChI=1S/C20H19O6P/c21-17(12-26-27(22,23)24)11-25-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21H,10-12H2,(H2,22,23,24)/t17-/m0/s1
InChIKey: JJGYAQIYOOQCJK-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc2ccc3ccc(c4c3c2c(c1)cc4)COCC(COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0c1cc2ccc3ccc(c4c3c2c(c1)cc4)COC[C@@H](COP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OCC(O)COCc4ccc2ccc1cccc3c1c2c4cc3
CACTVS 3.341O[C@@H](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O
Name:2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058638407
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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