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BioLiP

PDB CCD ID: A61
Number of entries in BioLiP: 6
Chemical formula: C30 H39 N3 O7 S2
InChI: InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
InChIKey: RAFDIRILGICCDS-OPUPNEDUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 1.7.0CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5
OpenEye OEToolkits 1.7.0CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5
ACDLabs 12.01O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc5ncsc5c4
CACTVS 3.370CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
ZINC: ZINC000098208629
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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