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BioLiP

PDB CCD ID: G79
Number of entries in BioLiP: 2
Chemical formula: C32 H44 N2 O8 S
InChI: InChI=1S/C32H44N2O8S/c1-21(2)19-34(43(37,38)24-14-12-23(39-3)13-15-24)20-27(35)26(18-22-8-5-4-6-9-22)33-32(36)42-29-11-7-10-28-30(29)25-16-17-40-31(25)41-28/h4-6,8-9,12-15,21,25-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t25-,26+,27-,28-,29+,30-,31+/m1/s1
InChIKey: ORJPZJYXIFRPSW-OTTDUJIMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCC[CH]4O[CH]5OCC[CH]5[CH]34
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2CCCC3OC4OCCC4C23)Cc5ccccc5
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCCC3C2C4CCOC4O3)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
Name:(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBL: CHEMBL2426453
ZINC: ZINC000096929552
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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