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BioLiP

PDB CCD ID: V24
Number of entries in BioLiP: 4
Chemical formula: C34 H41 N5 O12 S
InChI: InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
InChIKey: GSNSTVUMMDDHHK-LNEPMPHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
ACDLabs 12.01c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
CACTVS 3.385CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
CACTVS 3.385CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
Name:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
ZINC: ZINC000584905706
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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