BIRD-PRD_000920: SAMAROSPORIN I

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_000920
• 状態: 状態: REF ONLY
• 名称: SAMAROSPORIN I

BIRD information

• タイプ: Peptaibol / 抗生剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• Samarosporin (PDB)

Annotation

• 分子機能: peptide antibiotic / 情報源: PubMed: 23019149

由来

• samarospora rostrup (unknown), :

Family

Peptaibol

Cephaibol A / Cephaibol B / Cephaibol C / Zervamicin IIB / TRICHOTOXIN A50E / Antiamoebin 1 / Chrysospermin-C / Alamethicin / Trichovirin I-4A / SAMAROSPORIN I

Related structures

• Cephaibol A ethonol solvate undecahydrate, seqres A16 PHE*-AIB-AIB-AIB-AIB-GLY-LEU-IVA-AIB-PRO*-GLN-IVA-PRO*-AIB-PRO-PHE* / CCDC: ETUYOH / PubMed / Reference
• Cephaibol B ethanol solvate hydrate, seqres A16 PHE*-AIB-AIB-AIB-IVA-GLY-LEU-IVA-AIB-PRO*-GLN-IVA-PRO*-AIB-PRO-PHE* / CCDC: ETUYUN / PubMed / Reference
• Cephaibol C ethanol solvate hydrate, seqres A16 PHE*-AIB-AIB-AIB-AIB-GLY-LEU-IVA-AIB-PRO*-GLN-AIB-PRO*-AIB-PRO-PHE* / CCDC: ETUZAU / PubMed / Reference
• Acetyl-leucyl-isoleucyl-glutaminyl-isovalyl-isoleucyl-threonyl-alpha-aminoisobutyryl-leucyl-alpha-aminoisobutyryl-4-hydroxyprolyl-glutaminyl-alpha-aminoisobutyryl-4-hydroxyprolyl-alpha-aminoisobutyryl-prolyl-phenylalaninol decahydrate, (Leucyl)zervamicin decahydrate, seqres A16 LEU*-ILE-GLN-IVA-ILE-THR-AIB-LEU-AIB-PRO*-GLN-AIB-PRO*-AIB-PRO-PHE* / CCDC: KIYPUD / PubMed / Reference
• acetyl-L-tryptophyl-L-alanyl-bis(alpha-aminoisobutyryl)-L-leucyl-alpha-aminoisobutyryl-L-glutaminyl-tris(alpha-aminoisobutyryl)-L-glutaminyl-L-leucyl-alpha-aminoisobutyryl-L-glutaminyl-L-leucinol, Ampullosporin A acetonitrile solvate dihydrate, seqres A15 TRP*-ALA-AIB-AIB-LEU-AIB-GLN-AIB-AIB-AIB-GLN-LEU-AIB-GLN-LEU* / CCDC: BEKZIB / PubMed / Reference
• methyl 1-(N-(N-(benzyloxycarbonyl)-alpha-aminoisobutyryl)-alpha-aminoisobutyryl)-4-hydroxypyrrolidine-2-carboxylate, segment of peptaibol antibiotics (antiamoebins and emericins IIIIV), seqres A3 AIB*-AIB-PRO* / CCDC: ICAJEB / Reference
• N-octanoyl-alpha-aminoisobutyryl-glycyl-leucyl-(2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxyl)-glycyl-glycyl-leucyl-(2,2,6,6-tetramethylpiperidine-1-oxyl-4-amino-4-carboxyl)-glycyl-isoleucyl-leucine methyl ester, Lipopeptaibol, seqres A11 AIB*-GLY-LEU-GLY*-GLY-GLY-LEU-GLY*-GLY-ILE-LEU* / CCDC: HIKKUH / PubMed / Reference
• acetyl-L-leucyl-alpha-aminoisobutyryl-L-leucyl-alpha-aminoisobutyryl-L-phenylalaninol, Peptaibolin, AC-L-LEU-AIB-L-LEU-AIB-L-PHOL, seqres A5 LEU*-AIB-LEU-AIB*-PHE* / CCDC: SUWKEA / Reference
• Antiamoebin I tri-n-octanol clathrate, seqres A16 PHE*-AIB-AIB-AIB-IVA-GLY-LEU-AIB-AIB-PRO*-GLN-IVA-PRO*-AIB-PRO-ALA* / CCDC: FEJQOA / PubMed / Reference
• N-Acetylphenylalanyl-(alpha-aminoisobutyryl)-(alpha-aminoisobutyryl)-(alpha-aminoisobutyryl)-valyl-glycyl-leucyl-(alpha-aminoisobutyryl)-alpha-aminoisobutyric acid benzyl ester trihydrate, Emerimicin-(1-9) benzyl ester seqres A9 PHE*-AIB-AIB-AIB-VAL-GLY-LEU-AIB-AIB* / CCDC: IVIGOJ / PubMed / Reference
• rac-trichogin A IV nonahydrate, bis(octanoyl-L-a-amino-isobutyryl-L-glycyl-L-leucyl-L-a-amino-isobutyryl-L-glycyl-L-glycyl-L-leucyl-L-a-amino-isobutyryl-L-glycyl-L-isoleucyl-leucinol) nonahydrate, seqres A11 AIB*-GLY-LEU-AIB-GLY-GLY-LEU-AIB-GLY-ILE-LEU* / CCDC: MORHUW / Reference
• Trichotoxin A50E acetonitrile solvate hydrate, seqres A17 AIB*-GLY-AIB-LEU-AIB-GLN-AIB-AIB-AIB-ALA-ALA-AIB-PRO-LEU-AIB-AIB-GLN* / CCDC: MAMMEU / Reference
• Trichotoxin A50E acetonitrile solvate hydrate, seqres A17 AIB*-GLY-AIB-LEU-AIB-GLN-AIB-AIB-AIB-ALA-ALA-AIB-PRO-LEU-AIB-AIB-GLN* / CCDC: MAMMEU01 / PubMed / Reference

Chemical information

組成

組成式: C₇₇H₁₂₀N₁₆O₁₉ / 化学式量: 1573.872

• 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(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(Cc2ccccc2)CO)(C)C)CC(O)C3)(C)CC)CCC(=O)N)(C)C)(C)C)CC(C)C)C(C)C)(C)C)(C)C)(C)C)C(NC(=O)C)Cc4ccccc4
• CACTVS 3.370: CC[C](C)(NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1C[CH](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)[CH](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[CH](O)C[CH]3C(=O)NC(C)(C)C(=O)N[CH](CO)Cc4ccccc4
• OpenEye OEToolkits 1.7.6: CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)(C)C(=O)NC(Cc2ccccc2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc4ccccc4)NC(=O)C)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc4ccccc4
• OpenEye OEToolkits 1.7.6: CC[C@](C)(C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc2ccccc2)CO)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3C[C@H](CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)O

InChI

• InChI 1.03: InChI=1S/C77H120N16O19/c1-20-77(19,70(112)93-40-49(97)37-54(93)62(104)87-71(7,8)64(106)81-47(41-94)34-45-27-23-21-24-28-45)88-58(100)50(31-32-55(78)98)83-61(103)53-36-48(96)39-92(53)69(111)76(17,18)91-67(109)74(13,14)85-59(101)51(33-42(2)3)82-56(99)38-79-63(105)57(43(4)5)84-65(107)72(9,10)89-68(110)75(15,16)90-66(108)73(11,12)86-60(102)52(80-44(6)95)35-46-29-25-22-26-30-46/h21-30,42-43,47-54,57,94,96-97H,20,31-41H2,1-19H3,(H2,78,98)(H,79,105)(H,80,95)(H,81,106)(H,82,99)(H,83,103)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,100)(H,89,110)(H,90,108)(H,91,109)/t47-,48+,49+,50-,51-,52-,53-,54-,57-,77+/m0/s1

InChIKey

• InChI 1.03: LSJHBSMFQYTUER-NJKXWHAQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: There are more than 8 acyclic senior suffix groups!
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2R)-2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pentanediamide

PDBエントリ

全2件を表示しています

PDB-4g13:
Crystal structure of samarosporin I at 100K

PDB-4g14:
Crystal structure of samarosporin I at 293K