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- ChemComp-JNH: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBO... -

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Basic information

EntryDatabase: PDB chemical components / ID: JNH
NameName: 1-[2-(S)-amino-3-biphenyl-4-yl-propionyl]-pyrrolidine-2-(S)-carbonitrile

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Chemical information

Composition
Formula: C20H25N3O / Number of atoms: 49 / Formula weight: 323.432 / Formal charge: 0
Others

2ajl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JNH / Model coordinates PDB-ID: 2AJL
History
Create componentSep 7, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3
CACTVS 3.341NC[CH]1CCCN1C(=O)[CH](N)Cc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N

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SMILES CANONICAL

CACTVS 3.341NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C@H]3CN)N

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InChI

InChI 1.03InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1

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InChIKey

InChI 1.03MUUVLSCVDXKQQV-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-biphenyl-4-yl-1-oxopropan-2-amine
OpenEye OEToolkits 1.5.0(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

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PDB entries

Showing all 1 items

PDB-2ajl:
X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor

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