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- ChemComp-XUR: (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: XUR
NameName: (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C14H22N5O8P / Number of atoms: 50 / Formula weight: 419.327 / Formal charge: 0
Others

8ffu

Type: non-polymer / PDB classification: HETAIN / Three letter code: XUR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FFU
History
Create componentDec 12, 2022
Initial releaseApr 12, 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 12.01Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH](O)CNC(N)=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(CNC(=N)N)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](O)CNC(N)=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NC[C@H](C[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)O

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InChI

InChI 1.06InChI=1S/C14H22N5O8P/c1-7-12(21)10(8(3-17-7)6-27-28(24,25)26)5-18-11(13(22)23)2-9(20)4-19-14(15)16/h3,5,9,11,20-21H,2,4,6H2,1H3,(H,22,23)(H4,15,16,19)(H2,24,25,26)/b18-5+/t9-,11-/m0/s1

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InChIKey

InChI 1.06RHWJRTHWGVRULK-IUDJVARUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S},4~{S})-5-carbamimidamido-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-8ffu:
Structure of GntC, a PLP-dependent enzyme catalyzing L-enduracididine biosynthesis from (S)-4-hydroxy-L-arginine, with the substrate bound

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