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- ChemComp-OPF: (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-... -

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Basic information

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

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Chemical information

Composition
Formula: C21H30N2O4 / Number of atoms: 57 / Formula weight: 374.474 / Formal charge: 0
Others

6l1a

Type: non-polymer / PDB classification: HETAIN / Three letter code: OPF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L1A
History
Create componentOct 8, 2019
Modify synonymsOct 9, 2019
Modify synonymsOct 17, 2019
Modify synonymsJun 5, 2020
Initial releaseSep 30, 2020
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 3.385CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1

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InChIKey

InChI 1.03KCUINPWAPBBNCA-ROUUACIJSA-N

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PDB entries

Showing all 1 items

PDB-6l1a:
Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine

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