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- BIRD-PRD_000193: Capreomycin IA -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000193
StatusStatus: REF ONLY
NameCapreomycin IA

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition
Source

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Chemical information

Composition
Formula: C25H44N14O8 / Formula weight: 668.706
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=C1NC(C(=O)NC(C(=O)NC(\C(=O)NC(C(=O)NCC1N)C2N=C(N)NCC2)=C/NC(=O)N)CNC(=O)CC(N)CCCN)CO
CACTVS 3.370NCCC[CH](N)CC(=O)NC[CH]1NC(=O)[CH](CO)NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N
OpenEye OEToolkits 1.7.6C1CNC(=NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N

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SMILES CANONICAL

CACTVS 3.370NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N
OpenEye OEToolkits 1.7.6C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N

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InChI

InChI 1.03InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)

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InChIKey

InChI 1.03JNIIDKODPGHQSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3,6-diamino-N-{[(2S,5R,8Z,11S,15R)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide
OpenEye OEToolkits 1.7.6(3S)-N-[[(2S,5S,8Z,11S,15S)-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4R)-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(hydroxymethyl)-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide

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PDB entries

Showing all 6 items

PDB-4v7m:
The structures of Capreomycin bound to the 70S ribosome.

PDB-7f0c:
Crystal structure of capreomycin phosphotransferase in complex with CMN IIA

PDB-8cep:
Kasugamycin bound to the 30S body

PDB-8ceu:
Retapamulin and Capreomycin bound to the 50S subunit

PDB-8i82:
Crystal structure of Cph001-D189N in complex with CMN IIA

PDB-8i8g:
Crystal structure of Cph001-D189N in complex with CMN IIA and ATP

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