J3B

(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

Created:	2019-01-17
Last modified:	2019-02-06

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1 entries where J3B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	6

2D diagram of J3B

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Chemical Component Summary
Name	(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Formula	C₁₃ H₁₆ N₄ O₂
Molecular Weight	260.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/c1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N
InChI	InChI	1.03	InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1
InChIKey	InChI	1.03	IZWNURHHAQZXMJ-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	137322716

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