3JT

(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

Created:	2014-08-28
Last modified:	2014-09-05

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1 entries where 3JT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	11

2D diagram of 3JT

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Chemical Component Summary
Name	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S,4R)-1-(3,3-dimethylbutanoyl)-4-oxidanyl-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Formula	C₂₁ H₂₇ N₃ O₃ S
Molecular Weight	401.522
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cncs3)O
Canonical SMILES	CACTVS	3.385	CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cncs3)O
InChI	InChI	1.03	InChI=1S/C21H27N3O3S/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
InChIKey	InChI	1.03	ZFCSIIZHOAAIJZ-SJORKVTESA-N

Related Resource References

Resource Name	Reference
PubChem	77232225
ChEMBL	CHEMBL3344078

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