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BioLiP

PDB CCD ID: NTL
Number of entries in BioLiP: 2
Chemical formula: C23 H43 N5 O8
InChI: InChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1
InChIKey: GQIIPKQUZXGMPH-PWAQZHRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)NC(=O)C)N
ACDLabs 12.01CCNC1C(C(C(C(C1)N)OC2C(CC=C(CN)O2)NC(C)=O)O)OC3OCC(C)(C(C3O)NC)O
OpenEye OEToolkits 2.0.7CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)NC(=O)C)N
CACTVS 3.385CCN[CH]1C[CH](N)[CH](O[CH]2OC(=CC[CH]2NC(C)=O)CN)[CH](O)[CH]1O[CH]3OC[C](C)(O)[CH](NC)[CH]3O
CACTVS 3.385CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2NC(C)=O)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@H]3O
Name:N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino) -2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide;
acetylated-netilmicin
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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