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BioLiP

PDB CCD ID: VZ4
Number of entries in BioLiP: 3
Chemical formula: C20 H27 N O4 S
InChI: InChI=1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1
InChIKey: GTMOGHHWTKSVCD-MQJTVSLUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CCc2cc1O[S](N)(=O)=O
OpenEye OEToolkits 1.7.0CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CCC4C2CC3)C)N
OpenEye OEToolkits 1.7.0CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4=O)C
CACTVS 3.370CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(=O)=O
Name:(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
ChEMBL: CHEMBL190451
ZINC: ZINC000014952571
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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