7LI

(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione

Created:	2012-02-22
Last modified:	2012-02-22

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1 entries where 7LI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	6

2D diagram of 7LI

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Chemical Component Summary
Name	(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
Systematic Name (OpenEye OEToolkits)	(5Z)-5-[[2-[(1S,3R)-3-azanylpiperidin-1-yl]-3-propan-2-yloxy-phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Formula	C₁₈ H₂₃ N₃ O₃ S
Molecular Weight	361.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3
SMILES	CACTVS	3.370	CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC(=O)S3
Canonical SMILES	CACTVS	3.370	CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3
InChI	InChI	1.03	InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1
InChIKey	InChI	1.03	ULMRMVZQMKZWKJ-MLJKTZRHSA-N

Related Resource References

Resource Name	Reference
PubChem	44609327
ChEMBL	CHEMBL2048871

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