1SJ

(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Created:	2013-05-21
Last modified:	2013-10-30

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1 entries where 1SJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	49
Aromatic Bond Count	0

2D diagram of 1SJ

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Chemical Component Summary
Name	(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3S,4R,5R)-4-acetamido-3-carbamimidamido-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula	C₁₅ H₂₆ N₄ O₄
Molecular Weight	326.391
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1
SMILES	CACTVS	3.370	CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O
Canonical SMILES	CACTVS	3.370	CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKey	InChI	1.03	HGYRNBWLYZJBDT-YNEHKIRRSA-N

Related Resource References

Resource Name	Reference
PubChem	46241290
ChEMBL	CHEMBL1618066

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