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BioLiP

PDB CCD ID: 0TQ
Number of entries in BioLiP: 1
Chemical formula: C32 H42 N4 O8 S
InChI: InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,33,37H,12-14,16-18H2,1-4H3,(H,34,38)(H,35,39)/b29-20-/t23-,26-,27+,28-,31+/m0/s1
InChIKey: CJXWCYBPIXFWOP-PEXZKGFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)C(=C(C)NC)C(=O)N5
CACTVS 3.370CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)/C(=C(\C)/NC)/C(=O)N5
CACTVS 3.370CNC(C)=C1C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45
ACDLabs 12.01O=C2C(=C(\NC)C)/c1cc(ccc1N2)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ZINC: ZINC000084711356
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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