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- ChemComp-GDT: (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDT
NameName: (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox
Synonyms: Glidobactin A

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Chemical information

Composition
Formula: C27H44N4O6 / Number of atoms: 81 / Formula weight: 520.661 / Formal charge: 0
Others

3bdm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BDM
History
Create componentNov 20, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(\C=C\C=C\CCCCCCC)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC(O)C1)C)C(O)C
CACTVS 3.341CCCCCCCC=CC=CC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)C=C[CH](C)NC1=O
OpenEye OEToolkits 1.5.0CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O
OpenEye OEToolkits 1.5.0CCCCCCC\C=C\C=C\C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)C=C[C@@H](NC1=O)C)O

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InChI

InChI 1.03InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19-,20+,21-,22-,25-/m0/s1

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InChIKey

InChI 1.03TYGJUQYJMIOZLZ-HXSKNMNHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]dodeca-2,4-dienamide
OpenEye OEToolkits 1.5.0(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-butan-2-yl]dodeca-2,4-dienamide

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PDB entries

Showing all 1 items

PDB-3bdm:
yeast 20S proteasome:glidobactin A-complex

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