QRB

1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide

Created:	2020-07-29
Last modified:	2021-08-04

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1 entries where QRB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of QRB

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Chemical Component Summary
Name	1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
Systematic Name (OpenEye OEToolkits)	1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
Formula	C₁₈ H₁₉ N₃ O₃
Molecular Weight	325.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCc3c2ccc(c3)C(=O)N)C(=O)NO
Canonical SMILES	CACTVS	3.385	NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCc3c2ccc(c3)C(=O)N)C(=O)NO
InChI	InChI	1.03	InChI=1S/C18H19N3O3/c19-17(22)15-7-8-16-14(10-15)2-1-9-21(16)11-12-3-5-13(6-4-12)18(23)20-24/h3-8,10,24H,1-2,9,11H2,(H2,19,22)(H,20,23)
InChIKey	InChI	1.03	ZRFMDXMQBRKKOA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156024937

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.