A1H47

~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide

Created:	2024-02-23
Last modified:	2025-01-29

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1 entries where A1H47 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	22

2D diagram of A1H47

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Chemical Component Summary
Name	~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide
Formula	C₂₁ H₁₈ N₄ O
Molecular Weight	342.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(c3)cc[nH]4
Canonical SMILES	CACTVS	3.385	O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(c3)cc[nH]4
InChI	InChI	1.06	InChI=1S/C21H18N4O/c26-21(24-14-15-4-5-20-16(12-15)6-11-23-20)17-2-1-3-19(13-17)25-18-7-9-22-10-8-18/h1-13,23H,14H2,(H,22,25)(H,24,26)
InChIKey	InChI	1.06	SRUJVDMQDGZASI-UHFFFAOYSA-N

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.