BIRD-PRD_001074: Thiocillin GE2270 analogue NVP-LDI028

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_001074
• 状態: 状態: REF ONLY
• 名称: Thiocillin GE2270 analogue NVP-LDI028

BIRD information

• タイプ: チオペプチド / 抗生剤

詳細

• 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

• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• nvp-ldi028 (PDB)

Annotation

• Structure: 4-Aminothiazolyl analogues of the antibiotic natural product GE2270 A / 情報源: PubMed: 21999529

Family

Thiopeptides

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

Chemical information

組成

組成式: C₅₅H₆₄N₁₃O₁₀S₆ / 化学式量: 1259.568

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(O)C%10CCC(C(=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 3.370: CNC(=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)[CH]%10CC[CH](CC%10)C(O)=O
• OpenEye OEToolkits 1.7.6: CC1=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)C8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)NC([C](N2)S1)CC(=O)NC)C(c1ccccc1)O)C(C)C

SMILES CANONICAL

• CACTVS 3.370: CNC(=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)[C@H]%10CC[C@@H](CC%10)C(O)=O
• OpenEye OEToolkits 1.7.6: CC1=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)C8CCC(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

InChI

• InChI 1.03: InChI=1S/C55H71N13O10S6/c1-24(2)39-54-68-42(35(84-54)19-78-5)47(74)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)53-62-34(22-81-53)51-60-32(20-80-51)41-29(15-16-30(58-41)50-64-36(23-82-50)63-45(72)27-11-13-28(14-12-27)55(76)77)49-61-33(21-79-49)46(73)59-31(17-37(69)56-4)52-67-40(25(3)83-52)48(75)66-39/h6-10,20-24,27-29,31,39,41,43-44,49-54,60-62,64,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,74)(H,59,73)(H,63,72)(H,65,70)(H,66,75)(H,76,77)/t27?,28-,29?,31-,39-,41?,43-,44+,49?,50?,51?,52-,53-,54-/m0/s1

InChIKey

• InChI 1.03: SBPTUFYRFFMLKV-FGNRMXSFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: trans-4-({(2R)-2-[(2R,6R,11R,12S,18R,19S,25R,26S,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)cyclohexanecarboxylic acid (non-preferred name) #

PDBエントリ

全1件を表示しています

PDB-3u6b:
Ef-tu (escherichia coli) in complex with nvp-ldi028