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BioLiP

PDB CCD ID: 24S
Number of entries in BioLiP: 2
Chemical formula: C14 H18 N4 O7 S
InChI: InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-3-1-2-4-8(7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5-/t9-,10-,11+,12-,13-/m1/s1
InChIKey: HIBBBAGNJNCOKR-ARDSGTFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](NC(=S)N\N=C/c2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]
ACDLabs 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2ccccc2[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]
CACTVS 3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
Name:N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
ZINC: ZINC000064426515
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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