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BioLiP

PDB CCD ID: YTY
Number of entries in BioLiP: 2
Chemical formula: C36 H55 N2 O12 P S
InChI: InChI=1S/C36H55N2O12PS/c1-6-26(7-2)21-38(52(43,44)30-16-12-28(13-17-30)25(5)39)22-33(40)32(37-36(41)50-34-23-46-35-31(34)18-19-45-35)20-27-10-14-29(15-11-27)47-24-51(42,48-8-3)49-9-4/h10-17,25-26,31-35,39-40H,6-9,18-24H2,1-5H3,(H,37,41)/t25-,31-,32-,33+,34-,35+/m0/s1
InChIKey: KMUMRQJEBJVXAH-ORTQDSPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC
OpenEye OEToolkits 2.0.7CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
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(CC)CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC
ACDLabs 12.01CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12
OpenEye OEToolkits 2.0.7CCC(CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](C)O
Name:diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}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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