72V

1-methylindole-2,3-dione

Created:	2016-08-18
Last modified:	2024-09-27

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2 entries where 72V is found as a standalone ligand2 entries where 72V is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of 72V

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Chemical Component Summary
Name	1-methylindole-2,3-dione
Systematic Name (OpenEye OEToolkits)	1-methylindole-2,3-dione
Formula	C₉ H₇ N O₂
Molecular Weight	161.157
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=O)C(=O)c2ccccc12
SMILES	OpenEye OEToolkits	2.0.5	CN1c2ccccc2C(=O)C1=O
Canonical SMILES	CACTVS	3.385	CN1C(=O)C(=O)c2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.5	CN1c2ccccc2C(=O)C1=O
InChI	InChI	1.03	InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKey	InChI	1.03	VCYBVWFTGAZHGH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16358
ChEMBL	CHEMBL60569
CCDC/CSD	ZZZPRC03, ZZZPRC04, ZZZPRC05, PARVOW, ZZZPRC02, EHETOD, ZZZPRC06
COD	4027448, 4034620

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.