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- ChemComp-LUH: [4-[(~{Z})-[(2~{S},5~{S})-5-(azanyloxymethyl)-3,6-bis(oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUH
NameName: [4-[(~{Z})-[(2~{S},5~{S})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C14H20N5O9P / Number of atoms: 49 / Formula weight: 433.31 / Formal charge: 0
Others

6ssf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SSF
History
Create componentSep 6, 2019
Initial releaseJan 15, 2020
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

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCC2C(=O)NC(C(=O)N2)CON)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@@H]2NC(=O)[C@H](CON)NC2=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\OC[C@H]2C(=O)N[C@H](C(=O)N2)CON)O

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InChI

InChI 1.03InChI=1S/C14H20N5O9P/c1-7-12(20)9(8(2-16-7)4-28-29(23,24)25)3-17-27-6-11-14(22)18-10(5-26-15)13(21)19-11/h2-3,10-11,20H,4-6,15H2,1H3,(H,18,22)(H,19,21)(H2,23,24,25)/b17-3-/t10-,11-/m0/s1

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InChIKey

InChI 1.03HNXGFDLEQUEUAT-GAIAKETDSA-N

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PDB entries

Showing all 1 items

PDB-6ssf:
Transaminase with LCS bound

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