CM2

CARBOXYMYCOBACTIN T

Created:2004-08-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count102
Chiral Atom Count5
Bond Count107
Aromatic Bond Count6
2D diagram of CM2
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Chemical Component Summary

NameCARBOXYMYCOBACTIN T
Systematic Name (OpenEye OEToolkits)n/a
FormulaC35 H49 Fe N5 O12
Molecular Weight787.635
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2N3O[Fe]54Oc1ccccc1C6OCC(C(=O)NC(C(=O)OCCC(=O)NC2CCCC3)CCCCN(O4)C(O5)\C=C/CCCCCCC(=O)O)N6
SMILESCACTVS3.341OC(=O)CCCCCCC=C[CH]1O[Fe]23ON1CCCC[CH](NC(=O)[CH]4CO[CH](N4)c5ccccc5O2)C(=O)OCCC(=O)N[CH]6CCCCN(O3)C6=O
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C3NC(CO3)C(=O)NC4CCCCN5C(O[Fe](O2)(O5)ON6CCCCC(C6=O)NC(=O)CCOC4=O)C=CCCCCCCC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@H](NC(=O)[C@@H]4CO[C@H](N4)c5ccccc5O2)C(=O)OCCC(=O)N[C@H]6CCCCN(O3)C6=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)C3N[C@@H](CO3)C(=O)N[C@H]4CCCCN5C(O[Fe@](O2)(O5)ON6CCCC[C@@H](C6=O)NC(=O)CCOC4=O)\C=C/CCCCCCC(=O)O
InChIInChI1.03 InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27-,30-,33?;/m0./s1
InChIKeyInChI1.03 GJJULHJRORAZCG-SRTBGGRNSA-M

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04043 
NameCarboxymycobactin T
Groups experimental
SynonymsCarboxymycobactin T

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Neutrophil gelatinase-associated lipocalinMPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGK...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682