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- ChemComp-I8F: (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: I8F
NameName: (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C24H34N2O4 / Number of atoms: 64 / Formula weight: 414.538 / Formal charge: 0
Others

7xzk

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XZK
History
Create componentJun 14, 2022
Modify coordinatesJun 21, 2022
Modify nameJun 21, 2022
Initial releaseJun 7, 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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCCC3

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3

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InChI

InChI 1.06InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1

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InChIKey

InChI 1.06XVAOXPXEZULIIX-SFTDATJTSA-N

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PDB entries

Showing all 1 items

PDB-7xzk:
Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine

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