C0T Ligand Summary Page - RCSB PDB

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227,561 Structures from the PDB 1,068,577 Computed Structure Models (CSM)

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Data API C0T

Calicheamicin T0

Find entries where: C0T is present as a standalone ligand in 2 entriesFind related ligands:Similar Ligands (Stereospecific)Similar Ligands (including Stereoisomers)Similar Ligands (Quick Screen)Similar Ligands (Substructure Stereospecific)Similar Ligands (Substructure including Stereoisomers)Toggle HydrogenToggle Labels

Chemical Component Summary
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
Identifiers	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
Molecular Weight	584.682
Type	NON-POLYMER
Isomeric SMILES	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
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
InChIKey	HIXBTEQHDWBCIJ-JZCXNSNGSA-N

Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	7
Bond Count	68
Aromatic Bond Count	0

Related Resource References

Resource Name	Reference
PubChem	49866737

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