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- ChemComp-DJ5: N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbut... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJ5
NameName: N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide

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Chemical information

Composition
Formula: C27H52N3O8P / Number of atoms: 91 / Formula weight: 577.691 / Formal charge: 0
Others

7sz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: DJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZ9
History
Create componentNov 30, 2021
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / PubChem / 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(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC/C=C\CCCCCC
CACTVS 3.385CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC\C=C/CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C27H52N3O8P/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/h9-10,25,33H,4-8,11-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/b10-9-/t25-/m0/s1

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InChIKey

InChI 1.03GXMQTIIOLQTNTK-JRUKXMRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7[(3~{R})-4-[[3-[2-[[(~{Z})-hexadec-9-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-7sz9:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C16:1-crypto Acyl Carrier Protein, AcpP

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