Chemical Components in the PDB

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C0T : Summary

Code

C0T

One-letter code

X

Molecule name

Calicheamicin T0

Synonyms

methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate
OpenEye OEToolkits 1.7.0 methyl N-[(2S,5Z,9R,13E)-2-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-(hydroxyamino)-6-methyl-oxan-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamate

Formula

C24 H28 N2 O9 S3

Formal charge

0

Molecular weight

584.682 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)NC3=C2\C(=C/CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1O)C)CC3=O
SMILES CACTVS 3.370 COC(=O)NC1=C2[CH](O[CH]3O[CH](C)[CH](NO)[CH](O)[CH]3O)C#CC=CC#C[C](O)(CC1=O)C2=CCSSSC
SMILES OpenEye OEToolkits 1.7.0 CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO
Canonical SMILES CACTVS 3.370 COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C@@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@](O)(CC1=O)C\2=C/CSSSC
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O)O)O)NO

IUPAC InChI

InChI=1S/C24H28N2O9S3/c1-13-18(26-32)20(28)21(29)22(34-13)35-16-8-6-4-5-7-10-24(31)12-15(27)19(25-23(30)33-2)17(16)14(24)9-11-37-38-36-3/h4-5,9,13,16,18,20-22,26,28-29,31-32H,11-12H2,1-3H3,(H,25,30)/b5-4-,14-9+/t13-,16+,18-,20+,21-,22+,24+/m1/s1

IUPAC InChI key

HIXBTEQHDWBCIJ-JZCXNSNGSA-N
C0T

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned