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BioLiP

PDB CCD ID: XUM
Number of entries in BioLiP: 4
Chemical formula: C33 H47 N2 O13 P S
InChI: InChI=1S/C33H47N2O13PS/c1-5-46-49(38,47-6-2)21-45-24-9-7-23(8-10-24)15-27(34-33(37)48-31-19-42-32-26(31)13-14-41-32)28(36)18-35(17-22(3)4)50(39,40)25-11-12-29-30(16-25)44-20-43-29/h7-12,16,22,26-28,31-32,36H,5-6,13-15,17-21H2,1-4H3,(H,34,37)/t26-,27-,28+,31-,32+/m0/s1
InChIKey: KYIVRSKAIVQYLU-OLNQLETPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)OCO5)(=O)=O)O
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)OC4COC5C4CCO5)OCC
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
CACTVS 3.385CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)OCC
Name:diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
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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