Structural Complex
Chemical ID: CM2
IUPAC Name: CARBOXYMYCOBACTIN T
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2C3=[N](->[Fe](<-[O]=C4CCCCCN4)<-[O-]c2c1)CCO3
InChI: InChI=1S/C9H9NO2.C6H11NO.Fe/c11-8-4-2-1-3-7(8)9-10-5-6-12-9;8-6-4-2-1-3-5-7-6;/h1-4,11H,5-6H2;1-5H2,(H,7,8);/p-1
InChI Key: SMZIUSOTALQGOA-UHFFFAOYSA-M
Physiochemical Descriptor:
Formula: C35 H47 Fe N5 O12
Molecular weight: 785.619
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(1R,3S)-3-(3-{[(R)-N~6~-[(1S,2Z)-9-carboxy-1-(oxido-kappaO)non-2-en-1-yl]-N~6~-(oxido-kappaO)-N~2~-{(4S)-2-[2-(oxido-kappaO)phenyl]-4,5-dihydro-1,3-oxazole-4--kappaNcarbonyl}-L-lysyl]oxy}propanamido)-2-(oxo-kappaO)azepan-1-olato-kappaO]iron
OpenEye OEToolkits 3.1.0.0 (~{Z})-9-[(9~{S},16~{S},19~{S})-11,15,18-tris(oxidanylidene)-2$l^{3},14,21,29,30,37,39-heptaoxa-4,10,17,32,38$l^{4}-pentaza-1$l^{6}-ferraoctacyclo[14.13.7.1^{1,4}.1^{1,19}.1^{1,32}.0^{3,9}.0^{23,28}.0^{22,38}]nonatriaconta-2,22(38),23,25,27-pentaen-31-yl]non-8-enoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)CCCCCC\C=C/C1O[Fe]2345ON6CCCCC(NC(=O)CCOC(=O)C(CCCCN1O4)NC(=O)C1COC(c4ccccc4O3)=N15)C6=O2
InChI InChI 1.06 InChI=1S/C35H48N5O12.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;/h5,7-8,13,16-17,25-27,30,41H,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-;/m0./s1
InChIKey InChI 1.06 MOHPBTAUKMZJDJ-YYXLNQQGSA-M
SMILES_CANONICAL CACTVS 3.385 OC(=O)CCCCCC\C=C/[C@@H]1O[Fe]23O[N@@]1CCCC[C@H](NC(=O)[C@@H]4COC(=N4)c5ccccc5O2)C(=O)OCCC(=O)N[C@H]6CCCC[N@@](O3)C6=O
SMILES CACTVS 3.385 OC(=O)CCCCCCC=C[CH]1O[Fe]23O[N]1CCCC[CH](NC(=O)[CH]4COC(=N4)c5ccccc5O2)C(=O)OCCC(=O)N[CH]6CCCC[N](O3)C6=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)C3=[N]4[C@@H](CO3)C(=O)N[C@H]5CCCCN6C(O[Fe]47(O2)(O6)O=C8[C@H](CCCCN8O7)NC(=O)CCOC5=O)/C=C\CCCCCCC(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)C3=[N]4C(CO3)C(=O)NC5CCCCN6C(O[Fe]47(O2)(O6)O=C8C(CCCCN8O7)NC(=O)CCOC5=O)C=CCCCCCCC(=O)O
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