N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide (CHEBI:94667)

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CHEBI:94667 - N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide

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ChEBI ID	CHEBI:94667
ChEBI Name	N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
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Last Modified	3 March 2016
Downloads	Molfile

Formula	C52H98N16O13
Net Charge	0
Average Mass	1155.455
Monoisotopic Mass	1154.74993
SMILES	CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChI	InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)60-33(13-19-53)49(78)68-42(31(8)70)52(81)65-36(16-22-56)46(75)64-38-18-24-58-51(80)41(30(7)69)67-50(79)37(17-23-57)63-45(74)34(14-20-54)61-43(72)32(29(5)6)26-59-44(73)39(25-28(3)4)66-47(76)35(15-21-55)62-48(38)77/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,73)(H,60,71)(H,61,72)(H,62,77)(H,63,74)(H,64,75)(H,65,81)(H,66,76)(H,67,79)(H,68,78)/t30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,41+,42+/m1/s1
InChIKey	MEOTUCBFWIQPRL-UPDVJOSMSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide (CHEBI:94667) is a peptide (CHEBI:16670)

Manual Xrefs	Databases
LSM-5678	LINCS