(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID (CHEBI:47337)

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CHEBI:47337 - (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID

Default Structure

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ChEBI ID	CHEBI:47337
ChEBI Name	(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
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Last Modified	17 October 2009
Downloads	Molfile

Formula	C31H36ClFN2O8S
Net Charge	0
Average Mass	651.153
Monoisotopic Mass	650.18649
SMILES	[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])SC([H])([H])c1c(F)c([H])c([H])c([H])c1Cl)N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])c1c([H])c(/C([H])=C(\[H])C(=O)OC([H])([H])[H])c([H])c([H])c1OC([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI	InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
InChIKey	BBHZJDWNUYJWFP-FSJABKHUSA-N

ChEBI Ontology

Outgoing Relation(s)
	(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID (CHEBI:47337) is a unclassifieds (CHEBI:27189)

Synonyms	Source
(3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid	PDBeChem
(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID	PDBeChem

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CNE	PDBeChem