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BioLiP

PDB CCD ID: C7W
Number of entries in BioLiP: 2
Chemical formula: C32 H41 F3 N4 O9 S
InChI: InChI=1S/C32H41F3N4O9S/c1-19(2)15-39(49(42,43)21-9-10-22-25(14-21)47-30(36-3)37-22)16-24(40)23(13-20-7-5-4-6-8-20)38-31(41)48-27-18-46-29-28(27)26(17-45-29)44-12-11-32(33,34)35/h4-10,14,19,23-24,26-29,40H,11-13,15-18H2,1-3H3,(H,36,37)(H,38,41)/t23-,24+,26-,27-,28-,29+/m0/s1
InChIKey: GBXWBYHBRMGXSH-DYJLPOQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCCC(F)(F)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(OCCC(F)(F)F)COC4OC3)Cc5ccccc5
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](OCCC(F)(F)F)[C@@H]45
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](OCCC(F)(F)F)[CH]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]2[C@H](CO3)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
Name:(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)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: CHEMBL3426614
ZINC: ZINC000230458854
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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