3JK

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

Created:	2014-08-27
Last modified:	2014-09-05

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1 entries where 3JK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	11

2D diagram of 3JK

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Chemical Component Summary
Name	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula	C₂₂ H₂₉ N₃ O₄
Molecular Weight	399.483
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C)C
SMILES	CACTVS	3.385	Cc1ncoc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ocn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
Canonical SMILES	CACTVS	3.385	Cc1ncoc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ocn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
InChI	InChI	1.03	InChI=1S/C22H29N3O4/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKey	InChI	1.03	MHBMGYUTFNIVKQ-MSOLQXFVSA-N

Related Resource References

Resource Name	Reference
PubChem	77232224
ChEMBL	CHEMBL3344077

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