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BioLiP

PDB CCD ID: A1EAT
Number of entries in BioLiP: 1
Chemical formula: C33 H43 N4 O14
InChI: InChI=1S/C33H42N4O14/c38-15-22-24(40)26(42)28(44)32(50-22)48-13-9-34-30(46)18-1-5-20(6-2-18)36-11-12-37(17-36)21-7-3-19(4-8-21)31(47)35-10-14-49-33-29(45)27(43)25(41)23(16-39)51-33/h1-8,11-12,17,22-29,32-33,38-45H,9-10,13-16H2,(H-,34,35,46,47)/p+1/t22-,23-,24-,25-,26+,27+,28+,29+,32+,33+/m1/s1
InChIKey: YIHGTVGPQNMBCK-QIXJGXQISA-O
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](OCCNC(=O)c2ccc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](OCCNC(=O)c2ccc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCOC2C(C(C(C(O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCOC5C(C(C(C(O5)CO)O)O)O
Name:~{N}-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide
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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