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- ChemComp-M51: {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: M51
NameName: {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
Synonyms: Teneligliptin
Commentinhibitor*YM

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Chemical information

Composition
Formula: C22H30N6OS / Number of atoms: 60 / Formula weight: 426.578 / Formal charge: 0
Others

3vjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M51 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VJK
History
Create componentNov 8, 2011
Initial releaseOct 19, 2012
Modify synonymsAug 17, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
CACTVS 3.370Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
OpenEye OEToolkits 1.7.2Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
OpenEye OEToolkits 1.7.2Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5

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InChI

InChI 1.03InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

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InChIKey

InChI 1.03WGRQANOPCQRCME-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
OpenEye OEToolkits 1.7.2[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

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PDB entries

Showing all 1 items

PDB-3vjk:
Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513

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