FR1

2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID

Created:	2002-09-06
Last modified:	2024-09-27

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1 entries where FR1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	3
Bond Count	74
Aromatic Bond Count	6

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Chemical Component Summary
Name	2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID
Systematic Name (OpenEye OEToolkits)	2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]carbonylamino]ethanoic acid
Formula	C₂₆ H₃₃ F₃ N₄ O₇
Molecular Weight	570.558
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)CCC2
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)NCC(=O)O
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)NCC(=O)O
InChI	InChI	1.03	InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
InChIKey	InChI	1.03	MRTSIBBMOWLRPY-IHPCNDPISA-N

Drug Info: DrugBank

DrugBank ID	DB03702
Name	N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide
Groups	experimental
Synonyms	N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Chymotrypsin-like elastase family member 1	MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682