J4X

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

Created:	2014-02-26
Last modified:	2015-02-11

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1 entries where J4X 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	23

2D diagram of J4X

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Chemical Component Summary
Name	6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
Formula	C₂₂ H₁₈ N₆ O
Molecular Weight	382.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@H])N)ccc3c4
SMILES	CACTVS	3.385	NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1ccc2cc(cc(c2c1)Nc3ncccn3)C(=O)Nc4ccccc4)/N
InChI	InChI	1.03	InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
InChIKey	InChI	1.03	MMMVHDBARFPCLX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL104505
PubChem	10278414
ChEMBL	CHEMBL104505

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.