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- ChemComp-GKX: (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: GKX
NameName: (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid

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Chemical information

Composition
Formula: C20H29NO3 / Number of atoms: 53 / Formula weight: 331.449 / Formal charge: 0
Others

7cx6

Type: non-polymer / PDB classification: HETAIN / Three letter code: GKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CX6
History
Create componentSep 4, 2020
Initial releaseSep 8, 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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCC2CCCCC2

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCC2CCCCC2

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InChI

InChI 1.03InChI=1S/C20H29NO3/c22-19(14-8-7-11-16-9-3-1-4-10-16)21-18(20(23)24)15-17-12-5-2-6-13-17/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H,21,22)(H,23,24)/t18-/m0/s1

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InChIKey

InChI 1.03HMRCCMCZAAWOCJ-SFHVURJKSA-N

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PDB entries

Showing all 4 items

PDB-7cp8:
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine

PDB-7cx6:
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine

PDB-7cx8:
Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine

PDB-7wy3:
Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with Styrene

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