|
CM2 : Summary
Code
|
CM2
|
One-letter code
|
X
|
Molecule name
|
CARBOXYMYCOBACTIN T
|
Systematic names
|
|
Formula
|
C35 H49 Fe N5 O12
|
Formal charge
|
0
|
Molecular weight
|
787.635 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C2N3O[Fe]54Oc1ccccc1C6OCC(C(=O)NC(C(=O)OCCC(=O)NC2CCCC3)CCCCN(O4)C(O5)\C=C/CCCCCCC(=O)O)N6 |
SMILES
|
CACTVS |
3.341 |
OC(=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 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C3NC(CO3)C(=O)NC4CCCCN5C(O[Fe](O2)(O5)ON6CCCCC(C6=O)NC(=O)CCOC4=O)C=CCCCCCCC(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
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 SMILES
|
OpenEye OEToolkits |
1.5.0 |
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 |
|
IUPAC InChI | 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 |
IUPAC InChI key | GJJULHJRORAZCG-SRTBGGRNSA-M |
|
wwPDB Information |
Atom count
|
102 (53 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2004-08-30
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|