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- ChemComp-WID: (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: WID
NameName: (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol

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Chemical information

Composition
Formula: C20H19FN6O2 / Number of atoms: 48 / Formula weight: 394.402 / Formal charge: 0
Others

8qow

Type: non-polymer / PDB classification: HETAIN / Three letter code: WID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QOW
History
Create componentOct 4, 2023
Initial releaseDec 6, 2023
External linksUniChem / ChemSpider / 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 3.385N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F

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SMILES CANONICAL

CACTVS 3.385N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F

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InChI

InChI 1.06InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.06NQHGXSVGARINPB-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-8qow:
LTA4 hydrolase in complex with compound 2(S)

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