SEQ2FUN

BioLiP

PDB CCD ID: AB6
Number of entries in BioLiP: 0
Chemical formula: C21 H44 N6 O9
InChI: InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1
InChIKey: MJKNCJCIMZKDAF-BORACOTDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)N
CACTVS 3.341NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
ACDLabs 10.04O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN
Name:(2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
ZINC: ZINC000064426522
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).