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BioLiP

PDB CCD ID: G89
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N2 O8 S
InChI: InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
InChIKey: LJPOEDMTSRUIGG-RVSUYJHDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3O)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.7.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCC3O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@H](O)[C@H]4C3
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2O)C3)Cc4ccccc4
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC[CH](O)[CH]4C3
Name:(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBL: CHEMBL1817686
ZINC: ZINC000072113044
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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