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- ChemComp-HVX: (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: HVX
NameName: (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid

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Chemical information

Composition
Formula: C33H33NO4 / Number of atoms: 71 / Formula weight: 507.619 / Formal charge: 0
Others

7e5g

Type: non-polymer / PDB classification: HETAIN / Three letter code: HVX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E5G
History
Create componentFeb 19, 2021
Initial releaseOct 6, 2021
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 3.385CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)CC(CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)C[C@H](CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C33H33NO4/c1-3-5-17-38-29-16-9-21(18-22(4-2)33(36)37)19-26(29)20-34-32(35)28-15-13-25-11-10-23-7-6-8-24-12-14-27(28)31(25)30(23)24/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,34,35)(H,36,37)/t22-/m0/s1

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InChIKey

InChI 1.03WSOVEWUQPNQRKQ-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-7e5g:
HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH YN4pai OBTAINED BY SOAKING

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