4YY

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

Created:	2015-06-29
Last modified:	2017-09-20

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1 entries where 4YY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	3
Bond Count	72
Aromatic Bond Count	11

2D diagram of 4YY

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Chemical Component Summary
Name	N-[(1-fluorocyclopropyl)carbonyl]-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-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula	C₂₆ H₃₃ F N₄ O₄ S
Molecular Weight	516.628
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC1(F)C(=O)NC(C(C)(C)C)C(=O)N2CC(O)CC2C(=O)NCc3ccc(cc3)c4scnc4C
SMILES	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)cc2
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O
Canonical SMILES	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)cc2
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)C4(CC4)F)O
InChI	InChI	1.03	InChI=1S/C26H33FN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1
InChIKey	InChI	1.03	GFNCBUDQFXZVNN-SVFBPWRDSA-N

Related Resource References

Resource Name	Reference
PubChem	129900323
ChEMBL	CHEMBL4225470

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.