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- BIRD-PRD_001073: Thiocillin GE2270 analogue NVP-LDK733 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001073
StatusStatus: REF ONLY
NameThiocillin GE2270 analogue NVP-LDK733

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BIRD information

TypeThiopeptide / Antibiotic
Details
  • THE GE2270A-LIKE ANTIBIOTIC COMPOUND IS REPRESENTED AS POLYMER. THE FIRST 11 RESIDUES OF THE ANTIBIOTIC ARE IDENTICAL TO THE CORRESPONDING RESIDUES IN GE2270A, WITH ONLY THE LAST RESIDUE MODIFIED
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • nvp-ldk733 (PDB)
Annotation
  • Structure: 4-Aminothiazolyl analogues of the antibiotic natural product GE2270 A / Info source: PubMed: 21999529
FamilyThiopeptides

Nosiheptide / THIOSTREPTON / GE2270a ...Nosiheptide / THIOSTREPTON / GE2270a / THIOPEPTIDE THIOSTREPTON REDUCED AT N-CA BOND OF RESIDUE 14 / THIOPEPTIDE THIOSTREPTON WITH EPIMER FORM OF RESIDUE 9 / THIOPEPTIDE THIOSTREPTON OXIDIZED AT CA-CB BOND OF RESIDUE 9 / Thiocillin GE2270 analogue NVP-LFF571 / Thiocillin GE2270 analogue NVP-LDK733 / Thiocillin GE2270 analogue NVP-LDI028 / thiomuracin A derivative

Related structures
  • Thiostrepton / CCDC: TSTREP / Reference
  • Nosiheptide chloroform solvate / CCDC: NOSHEP10 / Reference

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Chemical information

Composition
Formula: C55H64N13O11S6 / Formula weight: 1275.567
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C%10CCC(OC(=O)NC=1NC(SC=1)C8=NC7C=2NC(SC=2)C=3NC(SC=3)C(NC(=O)CNC(=O)C4=C(SC(N4)C(NC(=O)C5=C(SC(N5)C(NC(=O)C=6NC(SC=6)C7CC8)CC(=O)NC)C)C(C)C)COC)C(O)c9ccccc9)CC%10
CACTVS 3.370CNC(=O)C[CH]1NC(=O)C2=CS[C](N2)[CH]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[CH](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[CH](NC(=O)C7=C(C)S[C]1N7)C(C)C)[CH](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[CH]%10CC[CH](CC%10)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C2C(=O)NC([C]3NC(=C(S3)COC)C(=O)NCC(=O)NC([C]4NC(=CS4)[C]5NC(=CS5)[C]6C(CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)NC([C](N2)S1)CC(=O)NC)C(c1ccccc1)O)C(C)C

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SMILES CANONICAL

CACTVS 3.370CNC(=O)C[C@@H]1NC(=O)C2=CS[C](N2)[C@H]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[C@@H](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[C@@H](NC(=O)C7=C(C)S[C]1N7)C(C)C)[C@@H](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[C@H]%10CC[C@@H](CC%10)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C2C(=O)N[C@H]([C]3NC(=C(S3)COC)C(=O)NCC(=O)N[C@H]([C]4NC(=CS4)[C]5NC(=CS5)[C]6[C@H](CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)N[C@H]([C](N2)S1)CC(=O)NC)[C@H](c1ccccc1)O)C(C)C

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InChI

InChI 1.03InChI=1S/C55H71N13O11S6/c1-24(2)39-53-68-42(35(85-53)19-78-5)46(73)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)52-62-34(22-82-52)50-60-32(20-81-50)41-29(15-16-30(58-41)49-63-36(23-83-49)64-55(77)79-28-13-11-27(12-14-28)54(75)76)48-61-33(21-80-48)45(72)59-31(17-37(69)56-4)51-67-40(25(3)84-51)47(74)66-39/h6-10,20-24,27-29,31,39,41,43-44,48-53,60-63,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,73)(H,59,72)(H,64,77)(H,65,70)(H,66,74)(H,75,76)

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InChIKey

InChI 1.03DCJKZCJKYCWHDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-[({(2S)-2-[(2R,6S,11S,12R,18R,19S,25R,26R,35S,36S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),4,7,14,21,28-hexaen-8-yl]-2,3-dihydro-1,3-thiazol-4-yl}carbamoyl)oxy]cyclohexanecarboxylic acid (non-preferred name) #

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PDB entries

Showing all 1 items

PDB-3u6k:
Ef-tu (escherichia coli) in complex with nvp-ldk733

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