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BioLiP

PDB CCD ID: UMG
Number of entries in BioLiP: 1
Chemical formula: C34 H47 N3 O18
InChI: InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKey: BNYGKUQXGBVTRE-ITRNKESMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C
ACDLabs 10.04O=C5Oc4c(ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C(O)C2NC(=O)C)CO)C(O)C3NC(=O)C)CO)c4)C(=C5)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](NC(C)=O)[CH](O[CH]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
Name:METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE;
METHYLUMBELLIFERYL CHITOTRIOSE
DrugBank: DB04268
ZINC: ZINC000098209497
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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