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BioLiP Library

PDB CCD ID: WS1
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O12
InChI: InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12+,14-,15-,16-,17-,18-,20-,21-/m1/s1
InChIKey: KPOTWZYLDCHCIG-MJELCBSSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O
Name:6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
ZINC: ZINC000098209583
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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