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- ChemComp-MU4: N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MU4
NameName: N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C27H54N3O8P / Number of atoms: 93 / Formula weight: 579.707 / Formal charge: 0
Others

6okg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OKG
History
Create componentApr 15, 2019
Initial releaseApr 22, 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 12.01OP(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCCCCCC)=O)C)(=O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1

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InChIKey

InChI 1.03KCTLTWRYJGTZMN-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7[(3~{R})-4-[[3-[2-(hexadecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-6okg:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16-crypto Acyl Carrier Protein, AcpP

PDB-7l4e:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16:1-crypto Acyl Carrier Protein, AcpP

PDB-9d30:
Cryo-EM structure of mycocerosic acid synthase with a single DH-ACP crosslink using C16 alpha-bromoamide. Complex C

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