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- ChemComp-G7U: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G7U
NameName: N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide

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Chemical information

Composition
Formula: C23H44N3O10P / Number of atoms: 81 / Formula weight: 553.583 / Formal charge: 0
Others

8sms

Type: non-polymer / PDB classification: HETAIN / Three letter code: G7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SMS
History
Create componentApr 27, 2023
Initial releaseSep 27, 2023
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(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(O)CC(=O)CCCCCCCC
CACTVS 3.385CCCCCCCCC(=O)C[CH](O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C23H44N3O10P/c1-4-5-6-7-8-9-10-17(27)15-18(28)21(31)26-14-13-24-19(29)11-12-25-22(32)20(30)23(2,3)16-36-37(33,34)35/h18,20,28,30H,4-16H2,1-3H3,(H,24,29)(H,25,32)(H,26,31)(H2,33,34,35)/t18-,20+/m1/s1

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InChIKey

InChI 1.06BTRNTPSBBUMIHA-QUCCMNQESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8sms:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase, FabB, and cerulenin crosslinker-crypto Acyl Carrier Protein, AcpP

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