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BioLiP

PDB CCD ID: QHA
Number of entries in BioLiP: 2
Chemical formula: C32 H41 F N4 O9 S
InChI: InChI=1S/C32H41FN4O9S/c1-19(2)14-37(47(40,41)22-10-11-23-26(13-22)45-31(34-4)35-23)15-25(38)24(12-21-8-6-5-7-9-21)36-32(39)46-28-18-44-30-29(28)27(17-43-30)42-16-20(3)33/h5-11,13,19,24-25,27-30,38H,3,12,14-18H2,1-2,4H3,(H,34,35)(H,36,39)/t24-,25+,27-,28-,29-,30+/m0/s1
InChIKey: KIRATFTWNBTKGN-CFUDKJTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
ACDLabs 12.01O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCC(\F)=C)COC4OC3)Cc5ccccc5
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](OCC(F)=C)[CH]45
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(F)=C)[C@@H]45
Name:(3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ChEMBL: CHEMBL3426613
ZINC: ZINC000263620645
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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