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BioLiP

PDB CCD ID: WZB
Number of entries in BioLiP: 2
Chemical formula: C20 H30 N2 O6 S2
InChI: InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1
InChIKey: LDOGEZTUWBORPG-SSGANFLRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4OS(=O)(=O)N)C
CACTVS 3.352CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N
OpenEye OEToolkits 1.6.1CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)N)C
CACTVS 3.352CCc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
Name:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE;
2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE
ChEMBL: CHEMBL425287
ZINC: ZINC000013488120
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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