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BioLiP

PDB CCD ID: GYT
Number of entries in BioLiP: 8
Chemical formula: C28 H50 N4 O17
InChI: InChI=1S/C28H50N4O17/c1-15(35)31-19-23(39)21(37)17(13-33)46-25(19)48-27(41)29-5-3-7-43-9-11-45-12-10-44-8-4-6-30-28(42)49-26-20(32-16(2)36)24(40)22(38)18(14-34)47-26/h17-26,33-34,37-40H,3-14H2,1-2H3,(H,29,41)(H,30,42)(H,31,35)(H,32,36)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKey: RLNVSMVMMKEUND-VCVUPCPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC(=O)NCCCOCCOCCOCCCNC(=O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O
ACDLabs 10.04O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(=O)C
Name:BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE
ZINC: ZINC000024942390
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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