SEQ2FUN

BioLiP

PDB CCD ID: GUM
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N2 O13
InChI: InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
InChIKey: UPSFMJHZUCSEHU-JYGUBCOQSA-N
SMILES:
SoftwareSMILES
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)Oc3ccc4C(=CC(=O)Oc4c3)C
ACDLabs 10.04O=C(NC4C(O)C(O)C(OC4OC3C(OC(Oc1cc2OC(=O)C=C(c2cc1)C)C(NC(=O)C)C3O)CO)CO)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C
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)Oc3ccc4C(=CC(=O)Oc4c3)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)O)NC(=O)C)O)NC(=O)C
Name:4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE;
4-METHYLUMBELLIFERYL CHITOBIOSE
DrugBank: DB02759
ZINC: ZINC000015288235
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).