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- ChemComp-A7V: N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: A7V
NameName: N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C25H47ClN3O8P / Number of atoms: 85 / Formula weight: 584.083 / Formal charge: 0
Others

7sqi

Type: non-polymer / PDB classification: HETAIN / Three letter code: A7V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SQI
History
Create componentNov 8, 2021
Modify formulaJul 20, 2022
Initial releaseAug 3, 2022
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=C(\Cl)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC(Cl)=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC\C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)Cl

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InChI

InChI 1.06InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1

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InChIKey

InChI 1.06AFBUYZJEABFPSA-LQAKIXKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7[(3~{R})-4-[[3-[2-(3-chloranyltetradec-2-enoylamino)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-7sqi:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C14-crypto Acyl Carrier Protein, AcpP

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