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BioLiP

PDB CCD ID: VQW
Number of entries in BioLiP: 2
Chemical formula: C20 H33 N O4 S
InChI: InChI=1S/C20H33NO4S/c1-12-10-17(22)20(3)9-7-16-15(18(12)20)5-4-13-11-14(25-26(21,23)24)6-8-19(13,16)2/h12-16,18H,4-11H2,1-3H3,(H2,21,23,24)/t12-,13-,14-,15-,16+,18+,19+,20-/m1/s1
InChIKey: DFYROWLUBVOBKY-VXQQXVLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(=O)C2(C1C3CCC4CC(CCC4(C3CC2)C)OS(=O)(=O)N)C
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)[C@@]2([C@@H]1[C@@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)OS(=O)(=O)N)C
CACTVS 3.385C[CH]1CC(=O)[C]2(C)CC[CH]3[CH](CC[CH]4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]12
CACTVS 3.385C[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[S](N)(=O)=O)[C@H]12
Name:[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
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)(download the PDF file).
  • 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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