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- ChemComp-KAQ: (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: KAQ
NameName: (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C22H26N4OS / Number of atoms: 54 / Formula weight: 394.533 / Formal charge: 0
Others

6rni

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RNI
History
Create componentMay 8, 2019
Initial releaseAug 28, 2019
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 3.385CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN

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SMILES CANONICAL

CACTVS 3.385CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN

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InChI

InChI 1.03InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1

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InChIKey

InChI 1.03BNJRFAPLBXBIIM-ACRUOGEOSA-N

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PDB entries

Showing all 1 items

PDB-6rni:
DPP1 in complex with inhibitor

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