XA3

~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide

Created:	2023-06-06
Last modified:	2023-07-05

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1 entries where XA3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	23

2D diagram of XA3

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Chemical Component Summary
Name	~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
Formula	C₂₆ H₂₁ N₅ O₂
Molecular Weight	435.477
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
Canonical SMILES	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
InChI	InChI	1.06	InChI=1S/C26H21N5O2/c1-31-15-20(19-11-12-28-24(19)26(31)33)18-8-10-22(29-14-18)25(32)30-23-13-17(7-9-21(23)27)16-5-3-2-4-6-16/h2-15,28H,27H2,1H3,(H,30,32)
InChIKey	InChI	1.06	PIMIVMVEIPRLIZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168355732

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.