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BioLiP

PDB CCD ID: G43
Number of entries in BioLiP: 2
Chemical formula: C29 H39 Cl N2 O9 S
InChI: InChI=1S/C29H39ClN2O9S/c1-18(2)15-32(42(35,36)21-8-6-20(37-3)7-9-21)16-25(33)24(14-19-5-10-26(38-4)23(30)13-19)31-29(34)41-27-17-40-28-22(27)11-12-39-28/h5-10,13,18,22,24-25,27-28,33H,11-12,14-17H2,1-4H3,(H,31,34)/t22-,24-,25+,27-,28+/m0/s1
InChIKey: FLSRFZYWTGMNQK-RQPPUJIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CN(C[C@H]([C@H](Cc1ccc(c(c1)Cl)OC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC)c(Cl)c2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
OpenEye OEToolkits 2.0.5CC(C)CN(CC(C(Cc1ccc(c(c1)Cl)OC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
Name:
ZINC: ZINC000584905554
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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