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BioLiP

PDB CCD ID: WC4
Number of entries in BioLiP: 2
Chemical formula: C16 H19 O8 P
InChI: InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
InChIKey: JKJYMBPWCSVIAM-FPCVCCKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)O)O)O
CACTVS 3.385COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
OpenEye OEToolkits 2.0.7COc1cc2ccccc2cc1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
CACTVS 3.385COc1cc2ccccc2cc1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
Name:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
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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