3JF

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

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

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3 entries where 3JF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	3
Bond Count	67
Aromatic Bond Count	11

2D diagram of 3JF

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Chemical Component Summary
Name	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula	C₂₄ H₃₂ N₄ O₄ S
Molecular Weight	472.6
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C
SMILES	CACTVS	3.385	CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O
InChI	InChI	1.03	InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
InChIKey	InChI	1.03	GFVIEZBZIUKYOG-SVFBPWRDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3344081
PubChem	77232228
ChEMBL	CHEMBL3344081

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.