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BioLiP

PDB CCD ID: NGB
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N O13
InChI: InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKey: ISCYUJSLZREARS-NNUBVHJDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](OC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01[O-][N+](=O)c3ccc(OC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)cc3
Name:4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;
P-NITROPHENYL-GENTIOBIOSIDE
ZINC: ZINC000098209222
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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