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- ChemComp-42X: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 42X
NameName: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide

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Chemical information

Composition
Formula: C14H28N3O8P / Number of atoms: 54 / Formula weight: 397.361 / Formal charge: 0
Others

4xs9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XS9
History
Create componentJan 23, 2015
Initial releaseJan 27, 2016
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=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
CACTVS 3.385CCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2CCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2CCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1

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InChIKey

InChI 1.03IEZRALNUCGHOKF-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
OpenEye OEToolkits 1.9.2[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(propanoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-4xs9:
Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis

PDB-8cg5:
The ACP crosslinked to the KS of the cercosporin fungal non-reducing polyketide synthase (NR-PKS) CTB1 (SAT-KS:ACP-MAT)

PDB-8cg6:
The ACP crosslinked to the SAT of the cercosporin fungal non-reducing polyketide synthase (NR-PKS) CTB1 (ACP:SAT-KS-MAT)

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