IMV

5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2010-06-21
Last modified:	2011-06-04

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2 entries where IMV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of IMV

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Chemical Component Summary
Name	5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₁₇ H₁₃ N O₅
Molecular Weight	311.289
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O
SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
InChI	InChI	1.03	InChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)
InChIKey	InChI	1.03	WSADZPAZSYSTNO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	51049645
ChEMBL	CHEMBL1738817

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.