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- ChemComp-HVN: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: HVN
NameName: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C28H31N3O3 / Number of atoms: 65 / Formula weight: 457.564 / Formal charge: 0
Others

6qb4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HVN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QB4
History
Create componentDec 20, 2018
Initial releaseNov 6, 2019
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 3.385Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCOC4CCCc5c4cccc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5ccccc45)c([nH]c23)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCO[C@@H]4CCCc5c4cccc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1

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InChIKey

InChI 1.03QINAZSGHTVBAAJ-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-6qb4:
Mcl1-scFv complex with an indole acid inhibitor

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