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BioLiP

PDB CCD ID: NGP
Number of entries in BioLiP: 0
Chemical formula: C39 H52 N O16
InChI: InChI=1S/C39H51NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,16,19-20,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,16-,19-,20-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
InChIKey: NXHOGSUAUGLOER-JRDTZGCNSA-O
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)C3=C[C@@H]4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O)[C@H]23)[C@H](OC)[C@]1(C)OC
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=CC4C(=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C23)O)C(=O)OC)(C)O)OC)(C)OC)OC
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2CC(C(C3=CC4C(=O)c5c(c(cc6c5OC7C(C(C(C6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C23)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)C3=C[CH]4C(=O)c5c6O[CH]7O[C](C)([CH](O)[CH]([CH]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O)[CH]23)[CH](OC)[C]1(C)OC
ACDLabs 10.04O=C(OC)C3C1=CC7C(=C(O)C1C(OC2OC(C)C(OC)C(OC)(C)C2OC)CC3(O)C)C(=O)c6c(O)cc4c(OC5OC4(C(O)C(C5O)[NH+](C)C)C)c6C7=O
Name:NOGALAMYCIN (PROTONATED FORM)
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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