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- BIRD-PRD_000828: Trichovirin I-4A -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000828
StatusStatus: REF ONLY
NameTrichovirin I-4A

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BIRD information

TypePeptaibol / Antibiotic
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • trichovirin (PDB)
Annotation
Source
  • Hypocrea rufa (fungus), :
FamilyPeptaibol

Cephaibol A / Cephaibol B / Cephaibol C ...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

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Chemical information

Composition
Formula: C67H115N15O16 / Formula weight: 1386.721
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(NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(CC(C)C)CO)CCC1)(C)C)CC(C)C)(C)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)(C)C)CC(=O)N)CC(C)C)(C)C)CCC2)C)C(C)C)(C)C)CCC3
CACTVS 3.370CC(C)C[CH](CO)NC(=O)[CH]1CCCN1C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)[CH]2CCCN2C(=O)C(C)(C)NC(=O)[CH](NC(=O)[CH](C)NC(=O)[CH]3CCCN3C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C67H115N15O16/c1-35(2)30-41(34-83)70-55(91)46-25-22-28-81(46)61(97)66(17,18)77-53(89)43(32-37(5)6)72-59(95)64(13,14)78-56(92)47-26-23-29-82(47)62(98)67(19,20)79-57(93)49(38(7)8)74-50(86)39(9)69-54(90)45-24-21-27-80(45)60(96)65(15,16)76-52(88)42(31-36(3)4)71-51(87)44(33-48(68)85)73-58(94)63(11,12)75-40(10)84/h35-39,41-47,49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,90)(H,70,91)(H,71,87)(H,72,95)(H,73,94)(H,74,86)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,93)/t39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1

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InChIKey

InChI 1.03GPFKGNQFPJMSNY-KGPANAICSA-N

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SYSTEMATIC NAME

ACDLabs 12.01There are more than 8 acyclic senior suffix groups!
OpenEye OEToolkits 1.7.6(2S)-2-[(2-acetamido-2-methyl-propanoyl)amino]-N-[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-1-[[(2S)-3-methyl-1-[[2-methyl-1-[(2S)-2-[[2-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]butanediamide

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PDB entries

Showing all 1 items

PDB-3sbn:
trichovirin I-4A in polar environment at 0.9 Angstroem

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