Chem
J-GLOBAL ID：200907064035698076   Nikkaji number：J407.191C

Mersacidin

メルサシジン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C80H120N20O21S8
Molecular formula furigana： C80-H120-N20-O21-S8
Molecular weight： 1954.440
InChI： InChI=1S/C80H120N20O21S8/c1-14-40(8)61-74(115)82-24-26-122-126-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-128-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-129-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)127-123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/t40-,42-,43-,44-,45-,47-,48-,49-,50-,51-,52-,53?,54-,60-,61-,62+,63+,64?,65+/m0/s1
InChI key： DMQFOBMBHSYIEM-AJIJORHWSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSS[C@@H](C)C(NC(=O)C3CSS[C@@H](C)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4NC(=O)[C@@H](N)CSS[C@H]4C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)SSC=CNC1=O)C(=O)NC(=C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2
Systematic name  (3)：
  • L-Cys(1)-[(3S)-3-メルカプト(1)-D-Abu-]-L-Phe-[(3S)-3-メルカプト(2)-D-Abu-]-L-Leu-L-Pro-Gly-Gly-Gly-Gly-L-Val-L-Cys(2)-[(3S)-3-メルカプト(3)-D-Abu-]-L-Leu-[(3S)-3-メルカプト(4)-D-Abu-]-2,3-ジデヒドロ-L-Ala-L-Glu-L-Cys(3)-L-Ile-[2-メルカプト(4)エテニル]NH2
  • 3-[(1S,4S,7S,8S,12R,15S,22S,28S)-7-[(15S,18R,22S,23S,26S,31aS)-23-[(2S)-2-{[(3S,4S,7R)-7-アミノ-3-メチル-6-オキソ-1,2,5-ジチアゾカン-4-イル]ホルムアミド}-3-フェニルプロパンアミド]-22-メチル-26-(2-メチルプロピル)-1,4,7,10,13,16,24,27-オクタオキソ-15-(プロパン-2-イル)-オクタコサヒドロ-1H-ピロロ[2,1-v]1,2-ジチア-5,8,11,14,17,20,23,26-オクタアザシクロノナコサン-18-アミド]-15-[(2S)-ブタン-2-イル]-8,22-ジメチル-25-メチリデン-4-(2-メチルプロピル)-3,6,13,16,23,26,29-ヘプタオキソ-9,10,20,21-テトラチア-2,5,14,17,24,27,30-ヘプタアザビシクロ[10.10.8]トリアコンタ-18-エン-28-イル]プロパン酸
  • 3-[(1S,4S,7S,8S,12R,15S,22S,28S)-7-[(15S,18R,22S,23S,26S,31aS)-23-[(2S)-2-{[(3S,4S,7R)-7-amino-3-methyl-6-oxo-1,2,5-dithiazocan-4-yl]formamido}-3-phenylpropanamido]-22-methyl-26-(2-methylpropyl)-1,4,7,10,13,16,24,27-octaoxo-15-(propan-2-yl)-octacosahydro-1H-pyrrolo[2,1-v]1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-18-amido]-15-[(2S)-butan-2-yl]-8,22-dimethyl-25-methylidene-4-(2-methylpropyl)-3,6,13,16,23,26,29-heptaoxo-9,10,20,21-tetrathia-2,5,14,17,24,27,30-heptaazabicyclo[10.10.8]triacont-18-en-28-yl]propanoic acid
Other name (3)：
  • メルサシジン
  • Mersacidin
  • L-Cys(1)-[(3S)-3-Mercapto(1)-D-Abu-]-L-Phe-[(3S)-3-mercapto(2)-D-Abu-]-L-Leu-L-Pro-Gly-Gly-Gly-Gly-L-Val-L-Cys(2)-[(3S)-3-mercapto(3)-D-Abu-]-L-Leu-[(3S)-3-mercapto(4)-D-Abu-]-2,3-didehydro-L-Ala-L-Glu-L-Cys(3)-L-Ile-[2-mercapto(4)ethenyl]NH2
CAS registry number： 128104-18-7
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