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BioLiP

PDB CCD ID: WZC
Number of entries in BioLiP: 2
Chemical formula: C19 H27 N O5 S
InChI: InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
InChIKey: AOEHUXLJSHGXHN-SSTWWWIQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)O[S](N)(=O)=O
CACTVS 3.352COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC
OpenEye OEToolkits 1.6.1CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)OC
ACDLabs 10.04O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N
Name:(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE;
2-METHOXYESTRADIOL 17-O-SULFAMATE
ChEMBL: CHEMBL374721
ZINC: ZINC000029133617
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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