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BioLiP

PDB CCD ID: XLN
Number of entries in BioLiP: 15
Chemical formula: C17 H33 N2 O8 P S
InChI: InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
InChIKey: FSMMECVJUFTNBW-FTXNUJCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O
OpenEye OEToolkits 2.0.6CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)O)O
CACTVS 3.385CCCC=C[S](=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O
ACDLabs 12.01CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O
CACTVS 3.385CCC\C=C/[S](=O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
Name:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
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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