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- ChemComp-PUM: (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutami... -

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Basic information

EntryDatabase: PDB chemical components / ID: PUM
NameName: (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol
Synonyms: pseudouridimycin

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Chemical information

Composition
Formula: C17H26N8O9 / Number of atoms: 60 / Formula weight: 486.437 / Formal charge: 0
Others

5x21

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PUM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X21
History
Create componentFeb 13, 2017
Other modificationFeb 24, 2017
Initial releaseJul 5, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / SureChEMBL / ZINC / 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=C1C(=CNC(N1)=O)C2OC(C(C2O)O)CNC(=O)C(N(O)C(=O)CN/C(N)=N)CCC(N)=O
CACTVS 3.385NC(=N)NCC(=O)N(O)[CH](CCC(N)=O)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.6C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CNC(=O)C(CCC(=O)N)N(C(=O)CNC(=N)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=CNC(=O)NC2=O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1

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InChIKey

InChI 1.03XDEYHXABZOKKDZ-YFKLLHAASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[[(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2-carbamimidamidoethanoyl(oxidanyl)amino]pentanediamide

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PDB entries

Showing all 1 items

PDB-5x21:
Crystal structure of Thermus thermophilus transcription initiation complex with GpA and pseudouridimycin (PUM)

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