JPW

(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate

Created:	2019-03-15
Last modified:	2019-08-07

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1 entries where JPW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	0

2D diagram of JPW

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Chemical Component Summary
Name	(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
Systematic Name (OpenEye OEToolkits)	(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
Formula	C₁₃ H₂₁ N₃ O₄
Molecular Weight	283.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N
Canonical SMILES	CACTVS	3.385	N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N
InChI	InChI	1.03	InChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1
InChIKey	InChI	1.03	HEPIPPZEYDEJHT-GUBZILKMSA-N

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.