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BioLiP

PDB CCD ID: VXL
Number of entries in BioLiP: 2
Chemical formula: C31 H43 N3 O10 S
InChI: InChI=1S/C31H43N3O10S/c1-20(2)15-34(45(38,39)23-12-10-22(40-4)11-13-23)16-25(35)24(14-21-8-6-5-7-9-21)33-31(37)44-27-18-43-30-29(27)26(17-42-30)41-19-28(36)32-3/h5-13,20,24-27,29-30,35H,14-19H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+,26-,27-,29-,30+/m0/s1
InChIKey: RKOIHQGLQXEINT-RUVRZYSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(OCC(=O)NC)COC3OC2)Cc4ccccc4
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(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
CACTVS 3.385CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
Name:(3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBL: CHEMBL3426618
ZINC: ZINC000230458957
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)(download the PDF file).
  • 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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