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BioLiP

PDB CCD ID: 6KQ
Number of entries in BioLiP: 2
Chemical formula: C35 H46 N2 O8 S
InChI: InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1
InChIKey: VFCWWTCOEZADQB-VTBYYCNJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(C(CC34CC5CC(C3)CC(C5)C4)NC(=O)OC6COC7C6CCO7)O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56)Cc7ccccc7
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)Cc7ccccc7
ACDLabs 12.01c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC
OpenEye OEToolkits 2.0.4COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C[C@H]([C@H](CC34CC5CC(C3)CC(C5)C4)NC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7)O
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
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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