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- ChemComp-UDE: 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: UDE
NameName: 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide
Synonyms: 1-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea

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Chemical information

Composition
Formula: C20H24N8O7S / Number of atoms: 60 / Formula weight: 520.519 / Formal charge: 0
Others

7nh6

Type: non-polymer / PDB classification: HETAIN / Three letter code: UDE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NH6
History
Create componentFeb 10, 2021
Initial releaseFeb 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)CNC(=O)Nc4cccc(c4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)CNC(=O)Nc4cccc(c4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C20H24N8O7S/c1-11-8-27(20(32)24-18(11)30)17-6-15(16(10-29)35-17)28-9-13(25-26-28)7-22-19(31)23-12-3-2-4-14(5-12)36(21,33)34/h2-5,8-9,15-17,29H,6-7,10H2,1H3,(H2,21,33,34)(H2,22,23,31)(H,24,30,32)/t15-,16+,17+/m0/s1

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InChIKey

InChI 1.03JDLXXAQKDPZINZ-GVDBMIGSSA-N

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PDB entries

Showing all 1 items

PDB-7nh6:
Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide

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