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- ChemComp-H4L: 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: H4L
NameName: 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

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Chemical information

Composition
Formula: C20H21N3O3 / Number of atoms: 47 / Formula weight: 351.399 / Formal charge: 0
Others

7del

Type: non-polymer / PDB classification: HETAIN / Three letter code: H4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DEL
History
Create componentNov 5, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
OpenEye OEToolkits 2.0.7CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
OpenEye OEToolkits 2.0.7C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O

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InChI

InChI 1.03InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1

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InChIKey

InChI 1.03ADTNNAQOIVHYIK-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7del:
Crystal structure of P.aeruginosa LpxC in complex with inhibitor

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