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BioLiP

PDB CCD ID: VQC
Number of entries in BioLiP: 2
Chemical formula: C19 H29 N O4 S
InChI: InChI=1S/C19H29NO4S/c1-18-9-7-13(24-25(20,22)23)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H2,20,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKey: PGZGPYMGHNIKHG-USOAJAOKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CCC2=O
CACTVS 3.385C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CCC2=O
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)N)C
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)N)C
Name:[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-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).
  • 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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