9YY

4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide

Created:	2017-06-27
Last modified:	2017-10-11

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1 entries where 9YY 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	18

2D diagram of 9YY

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Chemical Component Summary
Name	4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	6-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]-4-[(phenylmethyl)amino]pyridine-3-carboxamide
Formula	C₂₁ H₁₉ N₅ O₂
Molecular Weight	373.408
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccccc1)CNc2c(cnc(c2)Nc4cc3CC(=O)Nc3cc4)C(=O)N
SMILES	CACTVS	3.385	NC(=O)c1cnc(Nc2ccc3NC(=O)Cc3c2)cc1NCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3)CC(=O)N4
Canonical SMILES	CACTVS	3.385	NC(=O)c1cnc(Nc2ccc3NC(=O)Cc3c2)cc1NCc4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3)CC(=O)N4
InChI	InChI	1.03	InChI=1S/C21H19N5O2/c22-21(28)16-12-24-19(10-18(16)23-11-13-4-2-1-3-5-13)25-15-6-7-17-14(8-15)9-20(27)26-17/h1-8,10,12H,9,11H2,(H2,22,28)(H,26,27)(H2,23,24,25)
InChIKey	InChI	1.03	MSYMSSQHTUWZDQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4098698
PubChem	137348875
ChEMBL	CHEMBL4098698

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.