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BioLiP

PDB CCD ID: VQH
Number of entries in BioLiP: 2
Chemical formula: C20 H31 N O4 S
InChI: InChI=1S/C20H31NO4S/c1-19-9-7-15(25-26(21,23)24)11-13(19)3-5-16-17-6-4-14(12-22)20(17,2)10-8-18(16)19/h3,12,14-18H,4-11H2,1-2H3,(H2,21,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1
InChIKey: BSUGDHVLNLTINT-IPOQXWOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2C=O)CC=C4C3(CCC(C4)OS(=O)(=O)N)C
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)N)C
CACTVS 3.385C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CC[CH]2C=O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CC[C@@H]2C=O
Name:[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[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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