QD5

~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide

Created:	2020-06-08
Last modified:	2020-08-05

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1 entries where QD5 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	10

2D diagram of QD5

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Chemical Component Summary
Name	~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
Formula	C₂₀ H₂₀ N₄ O₃
Molecular Weight	364.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C1=CC(=CN(C1=O)Cc2cccc3c2cc[nH]3)C(=O)NC4CC4
Canonical SMILES	CACTVS	3.385	CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C1=CC(=CN(C1=O)Cc2cccc3c2cc[nH]3)C(=O)NC4CC4
InChI	InChI	1.03	InChI=1S/C20H20N4O3/c1-21-19(26)16-9-13(18(25)23-14-5-6-14)11-24(20(16)27)10-12-3-2-4-17-15(12)7-8-22-17/h2-4,7-9,11,14,22H,5-6,10H2,1H3,(H,21,26)(H,23,25)
InChIKey	InChI	1.03	PDCBJZVPIGAEBL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	126648444

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.