OAQ

{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol

Created:	2013-09-24
Last modified:	2020-06-05

Find Related PDB Entry
8 entries where OAQ 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	41
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

2D diagram of OAQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
Synonyms	Oxamniquine
Systematic Name (OpenEye OEToolkits)	[(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
Formula	C₁₄ H₂₁ N₃ O₃
Molecular Weight	279.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
SMILES	CACTVS	3.385	CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
Canonical SMILES	CACTVS	3.385	CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
InChI	InChI	1.03	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1
InChIKey	InChI	1.03	XCGYUJZMCCFSRP-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	28125495
ChEBI	CHEBI:78418

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.