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- ChemComp-XAG: N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dime... -

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Basic information

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

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Chemical information

Composition
Formula: C13H28N3O7PS / Number of atoms: 53 / Formula weight: 401.416 / Formal charge: 0
Others

7kw0

Type: non-polymer / PDB classification: HETAIN / Three letter code: XAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KW0
History
Create componentDec 7, 2020
Initial releaseMar 24, 2021
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 12.01CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCN
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCN)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCN
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCN)O

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InChI

InChI 1.03InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1

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InChIKey

InChI 1.03CPTLMEGLDSUUPJ-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7[(3~{R})-4-[[3-[2-(2-azanylethylsulfanyl)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-7kw0:
Non-ribosomal didomain (stabilised glycine-PCP-C) acceptor bound state

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