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BioLiP

PDB CCD ID: VSM
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N O4 S
InChI: InChI=1S/C19H29NO4S/c1-18-8-7-17-15(5-3-12-9-13(21)10-19(12,17)2)16(18)6-4-14(11-18)24-25(20,22)23/h12,14,17H,3-11H2,1-2H3,(H2,20,22,23)/t12-,14+,17-,18+,19-/m1/s1
InChIKey: DJFIEPZQLUEUTN-ZOLDJLEQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC3C(=C1CCC(C2)OS(=O)(=O)N)CCC4C3(CC(=O)C4)C
OpenEye OEToolkits 2.0.7C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)OS(=O)(=O)N)CC[C@H]4[C@]3(CC(=O)C4)C
CACTVS 3.385C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)O[S](N)(=O)=O)CC[C@@H]4CC(=O)C[C@@]34C
CACTVS 3.385C[C]12CC[CH]3C(=C1CC[CH](C2)O[S](N)(=O)=O)CC[CH]4CC(=O)C[C]34C
Name:[(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[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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