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BioLiP

PDB CCD ID: XUP
Number of entries in BioLiP: 4
Chemical formula: C33 H46 N3 O11 P S2
InChI: InChI=1S/C33H46N3O11PS2/c1-5-45-48(39,46-6-2)21-44-24-9-7-23(8-10-24)15-28(35-33(38)47-30-19-43-32-26(30)13-14-42-32)29(37)18-36(17-22(3)4)50(40,41)25-11-12-27-31(16-25)49-20-34-27/h7-12,16,20,22,26,28-30,32,37H,5-6,13-15,17-19,21H2,1-4H3,(H,35,38)/t26-,28-,29+,30-,32+/m0/s1
InChIKey: JIJWHLNRWDBIOB-OFGMPYHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)scn3)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)c4ccc5ncsc5c4)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)c4ccc5ncsc5c4)cc1)OCC
ACDLabs 12.01C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)ncs5)(=O)=O)O
OpenEye OEToolkits 2.0.7CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)scn3)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)OCC
Name:diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-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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