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BioLiP

PDB CCD ID: J0A
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O7 S2
InChI: InChI=1S/C19H22N2O7S2/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/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1
InChIKey: MQPSRRDAYXSQTH-SNRMKQJTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N
OpenEye OEToolkits 2.0.6CC12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O)N
CACTVS 3.385COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)=O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O
CACTVS 3.385COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[S](N)(=O)=O
OpenEye OEToolkits 2.0.6C[C@]12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]1CC[C@@H]2OS(=O)(=O)N
Name:(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
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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