(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CHEBI:94190)

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CHEBI:94190 - (3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Default Structure

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ChEBI ID	CHEBI:94190
ChEBI Name	(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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Downloads	Molfile

Formula	C34H49N5O6
Net Charge	0
Average Mass	623.795
Monoisotopic Mass	623.36828
SMILES	CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChI	InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26+,27+,29-,30+/m1/s1
InChIKey	JWOGUUIOCYMBPV-VWIQTCEGSA-N

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CHEBI:94190) is a cyclic peptide (CHEBI:23449)

Manual Xrefs	Databases
LSM-4810	LINCS