(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID (CHEBI:39954)

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CHEBI:39954 - (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID

Default Structure

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ChEBI ID	CHEBI:39954
ChEBI Name	(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
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Downloads	Molfile

Formula	C31H34N4O9S
Net Charge	0
Average Mass	638.699
Monoisotopic Mass	638.20465
SMILES	[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N2c3c(c([H])c([H])c([H])c3C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)C([H])([H])SC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C(=O)O[H])C([H])([H])C1([H])[H])N([H])C(=O)C([H])([H])[H]
InChI	InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1
InChIKey	PEECWFLPGAWBQR-ZJZGAYNASA-N

ChEBI Ontology

Outgoing Relation(s)
	(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID (CHEBI:39954) is a unclassifieds (CHEBI:27189)

Synonym	Source
(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID	PDBeChem

Manual Xrefs	Databases
3CY	PDBeChem