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- ChemComp-2HW: 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2HW
NameName: 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C15H19N7O / Number of atoms: 42 / Formula weight: 313.358 / Formal charge: 0
Others

4n6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2HW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N6Z
History
Create componentOct 23, 2013
Initial releaseNov 6, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(c1nccnc1N)Nc2cnccc2N3CCCC(N)C3
CACTVS 3.385N[CH]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N
OpenEye OEToolkits 1.7.6c1cncc(c1N2CCCC(C2)N)NC(=O)c3c(nccn3)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N
OpenEye OEToolkits 1.7.6c1cncc(c1N2CCC[C@@H](C2)N)NC(=O)c3c(nccn3)N

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InChI

InChI 1.03InChI=1S/C15H19N7O/c16-10-2-1-7-22(9-10)12-3-4-18-8-11(12)21-15(23)13-14(17)20-6-5-19-13/h3-6,8,10H,1-2,7,9,16H2,(H2,17,20)(H,21,23)/t10-/m0/s1

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InChIKey

InChI 1.03PKUDLMDWOHMCHC-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide
OpenEye OEToolkits 1.7.63-azanyl-N-[4-[(3S)-3-azanylpiperidin-1-yl]pyridin-3-yl]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4n6z:
Pim1 Complexed with a pyridylcarboxamide

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