988

8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline

Created:	2009-02-16
Last modified:	2011-06-04

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2 entries where 988 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	24

2D diagram of 988

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Chemical Component Summary
Name	8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
Systematic Name (OpenEye OEToolkits)	8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
Formula	C₂₁ H₁₅ N₃ O₂
Molecular Weight	341.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	[O-][N+](=O)c1cccc(c1)c3cc(cc2cccnc23)Cc4ccncc4
SMILES	CACTVS	3.352	[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4
Canonical SMILES	CACTVS	3.352	[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4
InChI	InChI	1.03	InChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2
InChIKey	InChI	1.03	XRSKAWJXBDACRF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL127944
PubChem	9819356
ChEMBL	CHEMBL127944

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.