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BioLiP

PDB CCD ID: C0T
Number of entries in BioLiP: 4
Chemical formula: C24 H28 N2 O9 S3
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
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=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
ACDLabs 12.01O=C(OC)NC3=C2\C(=C/CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1O)C)CC3=O
OpenEye OEToolkits 1.7.0CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO
OpenEye OEToolkits 1.7.0C[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
CACTVS 3.370COC(=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
Name:Calicheamicin T0;
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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