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BioLiP

PDB CCD ID: D0J
Number of entries in BioLiP: 2
Chemical formula: C19 H36 N4 O5
InChI: InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKey: XGVWMUFCIMYWGD-FCGDIQPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O
OpenEye OEToolkits 2.0.6COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385COCc1cn(CCCCCCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
CACTVS 3.385COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
ACDLabs 12.01C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
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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