MVG

4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid

Created:	2013-09-26
Last modified:	2018-03-21

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1 entries where MVG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	22

2D diagram of MVG

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Chemical Component Summary
Name	4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
Formula	C₂₁ H₁₉ N₅ O₂
Molecular Weight	373.408
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
SMILES	CACTVS	3.385	CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
SMILES	OpenEye OEToolkits	1.7.6	CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.385	CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28)
InChIKey	InChI	1.03	RJXWGPDMMDILGJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4228654
PubChem	132471857
ChEMBL	CHEMBL4228654

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.