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BioLiP

PDB CCD ID: NGU
Number of entries in BioLiP: 0
Chemical formula: C39 H49 N O17
InChI: InChI=1S/C39H49NO17/c1-14-32(50-6)39(4,53-9)33(51-7)36(54-14)55-19-12-37(2,49)24(34(48)52-8)15-10-16-21(27(44)20(15)19)28(45)22-18(42)11-17-30(23(22)26(16)43)56-35-29(46)25(40(5)13-41)31(47)38(17,3)57-35/h10-11,14,19,24-25,29,31-33,35-36,41-42,44,46-47,49H,12-13H2,1-9H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
InChIKey: LZNCBRPUGPTNSO-JYOBTZKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)CO)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7C(C(C(C6(O7)C)O)N(C)CO)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC
ACDLabs 10.04O=C(OC)C7c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)CO)C2O)C)c3C(=O)c5c4)C(OC6OC(C)C(OC)C(OC)(C)C6OC)CC7(O)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)[N@@](C)CO)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC
CACTVS 3.341CO[CH]1[CH](C)O[CH](O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c6O[CH]7O[C](C)([CH](O)[CH]([CH]7O)N(C)CO)c6cc(O)c5C(=O)c4c(O)c23)[CH](OC)[C]1(C)OC
Name:U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
ZINC: ZINC000098209224
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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