3JV

(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-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 3JV 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 3JV

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Chemical Component Summary
Name	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[3-methyl-4-(1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula	C₂₂ H₂₉ N₃ O₃ S
Molecular Weight	415.549
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(CNC(=O)[CH]2C[CH](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1c2cncs2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
Canonical SMILES	CACTVS	3.385	Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
InChI	InChI	1.03	InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1
InChIKey	InChI	1.03	QBAUKFDDQIMOAJ-AEFFLSMTSA-N

Related Resource References

Resource Name	Reference
PubChem	77232227
ChEMBL	CHEMBL3344080

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