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BioLiP Library

PDB CCD ID: 8I5
Number of entries in BioLiP: 3
Chemical formula: C24 H48 N6 O13
InChI: InChI=1S/C24H48N6O13/c1-30-7-2-6(27)13(32)21(19(7)41-22-11(28)16(35)14(33)8(3-25)38-22)43-24-18(37)20(10(5-31)40-24)42-23-12(29)17(36)15(34)9(4-26)39-23/h6-24,30-37H,2-5,25-29H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1
InChIKey: FCJYTWXMZQXWFB-HGRVKHENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
CACTVS 3.385CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N
OpenEye OEToolkits 2.0.7CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N
CACTVS 3.385CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)[C@@H]1O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]4N
Name:3N methyl nemycin B
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)(download the PDF file).
  • 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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