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CTOP

PropertiesImage
MNX_IDMNXM47855 Image of MNXM47855
referencechebi:230371
formulaC50H67N11O11S2
global charge0
mol weight1062.286
InChIKeyPZWWYAHWHHNCHO-UHFFFAOYSA-N
InChIInChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)
SMILESCC(O)C(NC(=O)C1NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(N)CC2=CC=CC=C2)CSSC1(C)C)C(N)=O
MNX internals
InChI (mnx)InChI=1/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26?,27?,33?,35?,36?,37?,38?,39?,40?,41? Image of MNXM47855
SMILES (mnx)[CH3:1][CH:26]([CH:39]([C:42](=[NH:53])[OH:65])[N:59]=[C:49]([CH:41]1[C:50]([CH3:3])([CH3:4])[S:74][S:73][CH2:25][CH:38]([N:58]=[C:43]([CH:33]([CH2:21][C:28]2=[CH:11][CH:6]=[CH:5][CH:7]=[CH:12]2)[NH2:52])[OH:66])[C:47]([OH:70])=[N:56][CH:36]([CH2:22][C:29]2=[CH:17][CH:19]=[C:31]([OH:64])[CH:18]=[CH:16]2)[C:45]([OH:68])=[N:57][CH:37]([CH2:23][C:30]2=[CH:24][NH:54][C:34]3=[CH:14][CH:9]=[CH:8][CH:13]=[C:32]23)[C:46]([OH:69])=[N:55][CH:35]([CH2:15][CH2:10][CH2:20][NH2:51])[C:44]([OH:67])=[N:60][CH:40]([CH:27]([CH3:2])[OH:63])[C:48]([OH:71])=[N:61]1)[OH:72])[OH:62]
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:230371
chebi:230371
PZWWYAHWHHNCHO-UHFFFAOYSA-N 		CTOP
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
hmdb:HMDB0250573
PZWWYAHWHHNCHO-UHFFFAOYSA-N 		CTOP
2-{[19-(2-amino-3-phenylpropanamido)-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide
2-{[19-(2-amino-3-phenylpropanamido)-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide
CTOP-NH2
CTOPA
Cys(2)-tyr(3)-orn(5)-pen(7)-amide
Phe-cycl(cys-tyr-TRP-orn-THR-pen)THR-NH2
Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide

seed.compound:cpd21393
seedM:cpd21393
kegg.compound:C20160
keggC:C20160
PZWWYAHWHHNCHO-UHFFFAOYSA-N
PZWWYAHWHHNCHO-UHFFFAOYSA-P 		CTOP
Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide

keggC:M_C20160
seedM:M_cpd21393 		secondary/obsolete/fantasy identifier