X8O

~{N}-(2-aminophenyl)-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

Find Related PDB Entry
1 entries where X8O is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	17

2D diagram of X8O

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
Formula	C₂₀ H₁₇ N₅ O₂
Molecular Weight	359.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4ccccc4N
Canonical SMILES	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4ccccc4N
InChI	InChI	1.06	InChI=1S/C20H17N5O2/c1-25-11-14(13-8-9-22-18(13)20(25)27)12-6-7-17(23-10-12)19(26)24-16-5-3-2-4-15(16)21/h2-11,22H,21H2,1H3,(H,24,26)
InChIKey	InChI	1.06	AGOAHNRRDZMCMM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168355730

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.