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- ChemComp-LXO: 4-(pyridin-4-ylamino)butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: LXO
NameName: 4-(pyridin-4-ylamino)butanoic acid

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Chemical information

Composition
Formula: C9H12N2O2 / Number of atoms: 25 / Formula weight: 180.204 / Formal charge: 0
Others

8hou

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HOU
History
Create componentDec 16, 2022
Modify leaving atom flagDec 16, 2022
Modify backboneNov 3, 2023
Initial releaseDec 13, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)CCCNc1ccncc1
OpenEye OEToolkits 2.0.7c1cnccc1NCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCNc1ccncc1
OpenEye OEToolkits 2.0.7c1cnccc1NCCCC(=O)O

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InChI

InChI 1.06InChI=1S/C9H12N2O2/c12-9(13)2-1-5-11-8-3-6-10-7-4-8/h3-4,6-7H,1-2,5H2,(H,10,11)(H,12,13)

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InChIKey

InChI 1.06HPDCDJWQNLPXFS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jc3:
Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-N-C4-Phe and hydroxylamine

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