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- ChemComp-1R3: N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1R3
NameName: N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C21H45N2O9PS / Number of atoms: 79 / Formula weight: 532.629 / Formal charge: 0
Others

4keh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KEH
History
Create componentMay 2, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)(O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)(O)O

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InChI

InChI 1.03InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03ZGCXUZRDGZYOOW-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 1.7.6[(3R)-2,2-dimethyl-4-[[3-[3-[nonyl-bis(oxidanyl)-$l^{4}-sulfanyl]propylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4keh:
Crosslinked Crystal Structure of Type II Fatty Synthase Dehydratase, FabA, and Acyl Carrier Protein, AcpP

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