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chloropeptin II

PropertiesImage
MNX_IDMNXM103779 Image of MNXM103779
referencechebi:65619
formulaC61H45Cl6N7O15
global charge0
mol weight1328.783
InChIKeyJJGZGELTZPACID-OTLJHNKQSA-N
InChIInChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1
SMILESCN1C(=O)[C@@H](C2=CC(Cl)=C(O)C(Cl)=C2)NC(=O)[C@@H]2NC(=O)[C@@H](C3=CC(Cl)=C(O)C(Cl)=C3)NC(=O)[C@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)CC3=CNC4=C3C=CC(=C4)C3=CC2=CC(=C3O)OC2=CC=C(C=C2)C[C@H]1C(=O)N[C@@H](C(=O)O)C1=CC=C(O)C=C1
MNX internals
InChI (mnx)InChI=1/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 Image of MNXM103779
SMILES (mnx)[CH3:1][N:74]1[C@H:44]([C:56](=[N:73][C@H:49]([C:25]2=[CH:5][CH:8]=[C:32]([OH:75])[CH:7]=[CH:4]2)[C:61](=[O:87])[OH:88])[OH:82])[CH2:12][C:24]2=[CH:2][CH:9]=[C:33]([CH:10]=[CH:3]2)[O:89][C:45]2=[C:51]([OH:77])[C:35]3=[CH:13][C:27](=[CH:22]2)[C@H:46]([C:58]([OH:84])=[N:72][C@H:48]([C:29]2=[CH:16][C:38]([Cl:64])=[C:53]([OH:79])[C:39]([Cl:65])=[CH:17]2)[C:60]1=[O:86])[N:71]=[C:57]([OH:83])[C@@H:47]([C:28]1=[CH:14][C:36]([Cl:62])=[C:52]([OH:78])[C:37]([Cl:63])=[CH:15]1)[N:70]=[C:55]([OH:81])[C@H:43]([NH:69][C:59]([C:50]([C:30]1=[CH:18][C:40]([Cl:66])=[C:54]([OH:80])[C:41]([Cl:67])=[CH:19]1)=[O:76])=[O:85])[CH2:21][C:31]1=[CH:23][NH:68][C:42]2=[CH:20][C:26]3=[CH:6][CH:11]=[C:34]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:65619
chebi:65619
JJGZGELTZPACID-OTLJHNKQSA-N 		chloropeptin II
Complestatin
alpha-(((8,13-bis(3,5-dichloro-4-hydroxyphenyl)-5-(((3,5-dichloro-4-hydroxyphenyl)oxoacetyl)amino)-2,4,5,6,7,8,9,10,10a,11,12,13,14,15,16,17-hexadecahydro-31-hydroxy-15-methyl-6,9,11,14-tetraoxo-18,21-etheno-1,27:23,26-dimethenopyrrolo(3',4':12,13)(1,4)diazacyclohexadecino(6,5-d)(1,7,10)oxadiazacyclohexadecin-16-yl)carbonyl)amino)-4-hydroxyphenylacetic acid

seed.compound:cpd11336
seedM:cpd11336
kegg.compound:C15695
keggC:C15695
JJGZGELTZPACID-OTLJHNKQSA-K
JJGZGELTZPACID-OTLJHNKQSA-N 		Complestatin
Chloropeptin II

CHEBI:66093
chebi:66093
JJGZGELTZPACID-OTLJHNKQSA-N 		isocomplestatin
(2R)-({[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-{[(3,5-dichloro-4-hydroxyphenyl)(oxo)acetyl]amino}-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1(3,7).1(8,12).0(5,23).0(11,15)]heptatriaconta-1(33),3(37),4,6,8(36),9,11,14,31,34-decaen-29-yl]carbonyl}amino)(4-hydroxyphenyl)acetic acid

keggC:M_C15695
seedM:M_cpd11336 		secondary/obsolete/fantasy identifier