N9W

4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide

Created:	2019-11-21
Last modified:	2020-07-15

Find Related PDB Entry
2 entries where N9W is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	16

2D diagram of N9W

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
Systematic Name (OpenEye OEToolkits)	4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
Formula	C₂₀ H₂₁ N₃ O₂
Molecular Weight	335.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2C1
SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2c(c3ccccc3n2Cc4ccc(cc4)C(=O)NO)C1
Canonical SMILES	CACTVS	3.385	CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2c(c3ccccc3n2Cc4ccc(cc4)C(=O)NO)C1
InChI	InChI	1.03	InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
InChIKey	InChI	1.03	GOVYBPLHWIEHEJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2018302
PubChem	49850262
ChEMBL	CHEMBL2018302
ChEBI	CHEBI:94186

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.