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BioLiP

PDB CCD ID: HJO
Number of entries in BioLiP: 0
Chemical formula: C21 H41 N5 O8
InChI: InChI=1S/C21H41N5O8/c1-9(27)26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1
InChIKey: NVWHEJSLTXSZGG-RKWCMCGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N[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@H](O3)CN)N)N
CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N
CACTVS 3.385CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O
Name:N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
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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