1SL

(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-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 1SL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	3
Bond Count	59
Aromatic Bond Count	5

2D diagram of 1SL

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Chemical Component Summary
Name	(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3S,4R,5R)-4-acetamido-3-[4-(3-oxidanylpropyl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula	C₁₉ H₃₀ N₄ O₅
Molecular Weight	394.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2=CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C2
SMILES	CACTVS	3.370	CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)CCCO)C(=O)O
Canonical SMILES	CACTVS	3.370	CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CCCO)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H30N4O5/c1-4-15(5-2)28-17-10-13(19(26)27)9-16(18(17)20-12(3)25)23-11-14(21-22-23)7-6-8-24/h9,11,15-18,24H,4-8,10H2,1-3H3,(H,20,25)(H,26,27)/t16-,17+,18+/m0/s1
InChIKey	InChI	1.03	SRPAWFOAIVGZIY-RCCFBDPRSA-N

Related Resource References

Resource Name	Reference
PubChem	49787980
ChEMBL	CHEMBL1270127

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