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- ChemComp-6RL: 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanyli... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6RL
NameName: 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni
Synonyms: SYR-472
Commentinhibitor*YM

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Chemical information

Composition
Formula: C18H20FN5O2 / Number of atoms: 46 / Formula weight: 357.382 / Formal charge: 0
Others

5kby

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KBY
History
Create componentJun 6, 2016
Initial releaseJul 13, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / 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

CACTVS 3.385CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1=O
OpenEye OEToolkits 2.0.5CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCCC(C3)N

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O
OpenEye OEToolkits 2.0.5CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC[C@H](C3)N

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InChI

InChI 1.03InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03IWYJYHUNXVAVAA-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-5kby:
Crystal structure of dipeptidyl peptidase IV in complex with SYR-472

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