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BioLiP

PDB CCD ID: PO1
Number of entries in BioLiP: 2
Chemical formula: C19 H28 N2 O7 S2
InChI: InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
InChIKey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N)OC
CACTVS 3.341COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N)OC
CACTVS 3.341COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
Name:(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE
ChEMBL: CHEMBL218382
DrugBank: DB08416
ZINC: ZINC000003975451
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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