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BioLiP

PDB CCD ID: IS1
Number of entries in BioLiP: 3
Chemical formula: C29 H38 N3 O6
InChI: InChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1
InChIKey: NQSRPUVKZPKDIV-NNOPKNNOSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4C(C(C(O4)CO)O)O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)[n+]2cccc(C=CC(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
ACDLabs 10.04O=C(c1ccccc1)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)C4OC(C(O)C4O)CO
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Name:3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium;
3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium
ChEMBL: CHEMBL1233664
ZINC: ZINC000058650363
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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