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BioLiP

PDB CCD ID: 7FP
Number of entries in BioLiP: 2
Chemical formula: C26 H23 N O7 S
InChI: InChI=1S/C26H23NO7S/c1-15(28)27-18-6-12-21(13-7-18)34-35(31,32)23-14-22-24(16-2-8-19(29)9-3-16)25(26(23)33-22)17-4-10-20(30)11-5-17/h2-13,22-23,26,29-30H,14H2,1H3,(H,27,28)/t22-,23+,26+/m0/s1
InChIKey: MNNBNPWDCGOXMP-PPJWLVRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
ACDLabs 12.01C1(=C(C2C(CC1O2)S(Oc3ccc(NC(=O)C)cc3)(=O)=O)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385CC(=O)Nc1ccc(O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1
CACTVS 3.385CC(=O)Nc1ccc(O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5)cc1
Name:4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
ZINC: ZINC000584905403
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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