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- ChemComp-PS4: N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PS4
NameName: N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

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Chemical information

Composition
Formula: C23H28ClN3O4S / Number of atoms: 60 / Formula weight: 478.004 / Formal charge: 0
Others

3h0c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H0C
History
Create componentApr 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3
CACTVS 3.341C[S](=O)(=O)c1cccc(c1)C(=O)NC[CH]2CCCN2C(=O)C[CH](N)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3cccc(c3)Cl)N

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InChI

InChI 1.03InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1

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InChIKey

InChI 1.03QRGBOABBMKYMLG-UXHICEINSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
OpenEye OEToolkits 1.5.0N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonyl-benzamide

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PDB entries

Showing all 1 items

PDB-3h0c:
Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor

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