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- ChemComp-VCP: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m... -

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Basic information

EntryDatabase: PDB chemical components / ID: VCP
NameName: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine

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Chemical information

Composition
Formula: C19H20N3O8P / Number of atoms: 51 / Formula weight: 449.351 / Formal charge: 0
Others

6xrh

Type: non-polymer / PDB classification: HETAIN / Three letter code: VCP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XRH
History
Create componentJul 29, 2020
Other modificationJan 8, 2021
Initial releaseFeb 3, 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 12.01C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2c3ccccc3NC2=O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C[C@H]2c3ccccc3NC2=O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1

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InChIKey

InChI 1.03ZXXYWPJNDHLAKD-ARQPKOPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
OpenEye OEToolkits 2.0.7(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-[(3~{S})-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-6xrh:
Salmonella typhimurium tryptophan synthase complexed with oxindolyl-L-alanine and D-glycerol-3-phosphate

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