X9U

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

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

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1 entries where X9U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	23

2D diagram of X9U

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Chemical Component Summary
Name	~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Formula	C₂₇ H₂₂ N₄ O₂
Molecular Weight	434.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5
Canonical SMILES	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5
InChI	InChI	1.06	InChI=1S/C27H22N4O2/c1-31-16-22(21-13-14-29-25(21)27(31)33)18-7-9-19(10-8-18)26(32)30-24-15-20(11-12-23(24)28)17-5-3-2-4-6-17/h2-16,29H,28H2,1H3,(H,30,32)
InChIKey	InChI	1.06	NLKGGBIIVLDZQX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168355731

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.