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BioLiP

PDB CCD ID: 4IU
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N2 O6
InChI: InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1
InChIKey: QQZYRRIGHJNGGY-UMVBOHGHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc13)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2nc1COC3C=COC(C3O)CO)C(=O)O
CACTVS 3.385Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O
Name:2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
ChEMBL: CHEMBL4850222
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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