SEQ2FUN

BioLiP

PDB CCD ID: C3G
Number of entries in BioLiP: 8
Chemical formula: C12 H13 N O9
InChI: InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChIKey: QSUILVWOWLUOEU-GOVZDWNOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
ACDLabs 12.01C(=O)(O)C1C(C(C(C(O1)Oc2ccc([N+](=O)[O-])cc2)O)O)O
Name:4-nitrophenyl beta-D-glucopyranosiduronic acid;
4-nitrophenyl beta-D-glucosiduronic acid;
4-nitrophenyl D-glucosiduronic acid;
4-nitrophenyl glucosiduronic acid
ChEMBL: CHEMBL495244
ZINC: ZINC000004027679
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).