Chemical Components In The PDB - EMBL-EBI

• Services
• Research
• Training
• Industry
• About us

Protein Data Bank in Europe Bringing Structure to Biology Chemical Components in the PDB pdbe.org/chem

• Feedback
• Share

Summary Atoms Bonds In PDB Entries Names Descriptors Complete Listing Modify Search Download Links Molfile:IdealRepresentative PDB:IdealRepresentative Other:mmCifCML Related compounds Could not find any related compound in the PDB. 3D-Views Ideal Representative PDB Links PDB entries

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features. C0T : Summary Code C0T One-letter code X Molecule name Calicheamicin T0 Systematic names Program Version Name 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 Type Program Version Descriptor 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

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 2021-03-13 Status Released Obsoleted Not Assigned

EMBL-EBI

Services

Research

Training

Industry

About us

EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK +44 (0)1223 49 44 44

Copyright © EMBL-EBI 2012 | EBI is an Outstation of the European Molecular Biology Laboratory? | Privacy | Cookies | Terms of use