BIRD-PRD_000505: Quinupristin

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_000505
• 状態: 状態: REF ONLY
• 名称: Quinupristin

BIRD information

• タイプ: オリゴペプチド / 抗生剤

詳細

• QUINUPRISTIN IS A STREPTOGRAMIN ANTIBIOTIC. HERE, QUINUPRISTIN IS REPRESENTED BY SEQUENCE (SEQRES).
• QUINUPRISTIN IS A CYLIC HEPTAPEPTIDE. THE RING GENERATED BY LINKING RESIDUE 2 SIDE-CHAIN IS AND MAIN-CHAIN RESIDUE 7.

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

由来

• Streptomyces pristinaespiralis (バクテリア), KEGG: D00852
• Streptomyces graminofaciens (バクテリア), :

Chemical information

組成

組成式: C₅₃H₆₇N₉O₁₀S / 化学式量: 1022.218

• 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=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N6C(C(=O)NC3c2ccccc2)CC(=O)C(CSC5C4CCN(CC4)C5)C6)Cc7ccc(N(C)C)cc7)CC)NC(=O)c8ncccc8O)C
• CACTVS 3.370: CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8
• OpenEye OEToolkits 1.7.6: CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C

SMILES CANONICAL

• CACTVS 3.370: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8
• OpenEye OEToolkits 1.7.6: CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C

InChI

• InChI 1.03: InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)

InChIKey

• InChI 1.03: WTHRRGMBUAHGNI-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(6S,9S,10S,13R,15aS,18R,22S,24aS)-18-{[(3R)-1-azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide #

PDBエントリ

全11件を表示しています

1sm1

2z2p

4u1u

4u26

6i9r

6zs9

6zsb

6zsc

6zsd

6zse

6zsg