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CHEBI:94361 - (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(3R,6S,9R,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide

Default Structure
ChEBI IDCHEBI:94361
ChEBI Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(3R,6S,9R,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Stars
DownloadsMolfile
FormulaC45H69N11O12S
Net Charge0
Average Mass988.179
Monoisotopic Mass987.48479
SMILESCCC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIInChI=1S/C45H69N11O12S/c1-7-24(2)36-42(65)51-27(16-17-32(46)57)38(61)52-29(21-33(47)58)39(62)53-30(23-69-19-9-11-35(60)50-28(40(63)54-36)20-25-12-14-26(68-6)15-13-25)44(67)56-18-8-10-31(56)41(64)55-37(45(3,4)5)43(66)49-22-34(48)59/h12-15,24,27-31,36-37H,7-11,16-23H2,1-6H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,66)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)(H,55,64)/t24?,27-,28+,29+,30+,31+,36-,37-/m1/s1
InChIKeyGOANGOSGGZAITB-SVCSGJSHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(3R,6S,9R,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide (CHEBI:94361) is a cyclic peptide (CHEBI:23449)
Manual XrefsDatabases
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