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- ChemComp-D0F: (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0F
NameName: (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Synonyms: N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine

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Chemical information

Composition
Formula: C23H32N2O4 / Number of atoms: 61 / Formula weight: 400.511 / Formal charge: 0
Others

6k3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K3Q
History
Create componentMay 29, 2019
Initial releaseMay 27, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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]2CCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)CCC3CCCCC3

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3

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InChI

InChI 1.03InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1

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InChIKey

InChI 1.03FYUKGHZWIUVSTO-PMACEKPBSA-N

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PDB entries

Showing all 1 items

PDB-6k3q:
Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine

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