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BioLiP

PDB CCD ID: 2XU
Number of entries in BioLiP: 2
Chemical formula: C28 H40 N4 O13
InChI: InChI=1S/C28H40N4O13/c1-3-7-41-27-21(29-14(2)35)23(39)25(20(12-34)44-27)45-28-24(40)26(22(38)19(11-33)43-28)42-13-16-9-32(31-30-16)10-18(37)15-5-4-6-17(36)8-15/h4-6,8-9,19-28,33-34,36,38-40H,3,7,10-13H2,1-2H3,(H,29,35)/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKey: ABYAFHNJWAOAFG-ONVHQJCOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=O)C
OpenEye OEToolkits 1.7.6CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=O)C
CACTVS 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
ACDLabs 12.01O=C(c1cccc(O)c1)Cn2nnc(c2)COC4C(O)C(OC(OC3C(OC(OCCC)C(NC(=O)C)C3O)CO)C4O)CO
CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Name:propyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside
ZINC: ZINC000263620222
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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