WQU

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

Created:	2022-10-14
Last modified:	2023-02-22

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1 entries where WQU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	4
Bond Count	70
Aromatic Bond Count	12

2D diagram of WQU

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Chemical Component Summary
Name	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[3-[[(4-morpholin-4-yl-2-nitro-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
Formula	C₂₄ H₃₂ N₄ O₇
Molecular Weight	488.533
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)N1CCOCC1
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4CCOCC4)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc(cc3[N+](=O)[O-])N4CCOCC4
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4CCOCC4)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[O-])N4CCOCC4
InChI	InChI	1.06	InChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
InChIKey	InChI	1.06	PHNSFXOWQRZVGC-UEQSERJNSA-N

Related Resource References

Resource Name	Reference
PubChem	166625083

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