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

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Basic information

EntryDatabase: PDB chemical components / ID: YCT
NameName: 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate

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Chemical information

Composition
Formula: C17H34N3O9P / Number of atoms: 64 / Formula weight: 455.44 / Formal charge: 0
Others

8fx7

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FX7
History
Create componentJan 24, 2023
Modify leaving atom flagJan 24, 2023
Initial releaseJun 21, 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)NCCOC(=O)C(N)CC(C)C
CACTVS 3.385CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N

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InChI

InChI 1.06InChI=1S/C17H34N3O9P/c1-11(2)9-12(18)16(24)28-8-7-19-13(21)5-6-20-15(23)14(22)17(3,4)10-29-30(25,26)27/h11-12,14,22H,5-10,18H2,1-4H3,(H,19,21)(H,20,23)(H2,25,26,27)/t12-,14-/m0/s1

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InChIKey

InChI 1.06MUSPDHOUGBMSMQ-JSGCOSHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
OpenEye OEToolkits 2.0.72-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl (2~{S})-2-azanyl-4-methyl-pentanoate

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PDB entries

Showing all 1 items

PDB-8fx7:
Non-ribosomal PCP-C didomain (ester stabilised leucine) acceptor bound state

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