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BioLiP

PDB CCD ID: G52
Number of entries in BioLiP: 22
Chemical formula: C30 H40 N2 O9 S
InChI: InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3C4C2C(OCC2)OC4OC3)Cc5ccccc5
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C4CCOC4O3)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4O[CH]5OCC[CH]5[CH]34
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
Name:(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
ChEMBL: CHEMBL1232930
ZINC: ZINC000058631450
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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