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- ChemComp-J5K: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpy... -

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Basic information

EntryDatabase: PDB chemical components / ID: J5K
NameName: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
Synonyms: D-Phe-Pro-p-aminopyridine

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Chemical information

Composition
Formula: C20H25N5O2 / Number of atoms: 52 / Formula weight: 367.445 / Formal charge: 0
Others

6ql0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QL0
History
Create componentJan 31, 2019
Initial releaseFeb 19, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc3)N)N

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SMILES CANONICAL

CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(N)nc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N

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InChI

InChI 1.03InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1

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InChIKey

InChI 1.03IWAABGNHPAYUJJ-SJORKVTESA-N

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PDB entries

Showing all 3 items

PDB-6ql0:
Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine derivative

PDB-6t4a:
Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative

PDB-6t5w:
Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K)

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