JOW

4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid

Created:	2019-03-14
Last modified:	2019-08-07

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1 entries where JOW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

2D diagram of JOW

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Chemical Component Summary
Name	4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid
Systematic Name (OpenEye OEToolkits)	4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid
Formula	C₁₇ H₁₉ N₃ O₇
Molecular Weight	377.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCC(=O)NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)CCC(=O)O)COC(=O)NC2CC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	OC(=O)CCC(=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)CCC(=O)O)COC(=O)N[C@H]2CC(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C17H19N3O7/c21-13(5-6-15(23)24)18-8-10-1-3-11(4-2-10)9-27-17(26)19-12-7-14(22)20-16(12)25/h1-4,12H,5-9H2,(H,18,21)(H,19,26)(H,23,24)(H,20,22,25)/t12-/m0/s1
InChIKey	InChI	1.03	GOZKVJYDZYJVDH-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	138756824

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.