SEQ2FUN

BioLiP

PDB CCD ID: AB9
Number of entries in BioLiP: 0
Chemical formula: C20 H43 N7 O8
InChI: InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1
InChIKey: OGRDTONULPXNRP-HSDDYVLRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C(C(C(C(O2)CN)O)O)N)N
CACTVS 3.341NCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN
ACDLabs 10.04O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCCN)C(O)CCN
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)N
CACTVS 3.341NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
Name:(2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE
ZINC: ZINC000064426451
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).