Structural Complex
Chemical ID: A1B6S
IUPAC Name: (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C14 H14 N O4
Molecular weight: 260.265
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C14H14NO4/c16-14(17)11-8-19-13-7-9(4-5-10(11)13)12-3-1-2-6-15(12)18/h1-3,6,8-9,18H,4-5,7H2,(H,16,17)/t9-/m1/s1
InChIKey InChI 1.06 XFZVYAJUZFOSJD-SECBINFHSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1coc2C[C@@H](CCc12)c3cccc[n]3O
SMILES CACTVS 3.385 OC(=O)c1coc2C[CH](CCc12)c3cccc[n]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c2c(o1)C[C@@H](CC2)C3=[N](C=CC=C3)O)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c2c(o1)CC(CC2)C3=[N](C=CC=C3)O)C(=O)O
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