1SO

(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-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 1SO 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 1SO

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Chemical Component Summary
Name	(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-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-(2-oxidanylpropan-2-yl)-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)C(O)(C)C)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(nn2)C(C)(C)O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
Canonical SMILES	CACTVS	3.370	CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)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)C(C)(C)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1
InChIKey	InChI	1.03	SHZLGTIBAVWRQZ-ZMSDIMECSA-N

Related Resource References

Resource Name	Reference
PubChem	49787982
ChEMBL	CHEMBL1270232

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