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- ChemComp-U9K: (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U9K
NameName: (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide
Synonyms: 4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium

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Chemical information

Composition
Formula: C20H30FN4O4P / Number of atoms: 60 / Formula weight: 440.449 / Formal charge: 2
Others

7neu

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NEU
History
Create componentFeb 7, 2021
Initial releaseApr 7, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC[NH3+])(C3)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O)O)O)F

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SMILES CANONICAL

CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C@@](CCCC[NH3+])(C3)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O)([C@](C3)(CCCC[NH3+])C(=O)O)O)F

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InChI

InChI 1.03InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1

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InChIKey

InChI 1.03ZBWZIBATIOSFOY-FQEVSTJZSA-P

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PDB entries

Showing all 1 items

PDB-7neu:
Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (TAFIa)

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