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- ChemComp-OZN: 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OZN
NameName: 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide

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Chemical information

Composition
Formula: C25H31ClN9O / Number of atoms: 67 / Formula weight: 509.026 / Formal charge: 0
Others

5fxs

Type: non-polymer / PDB classification: HETAIN / Three letter code: OZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FXS
History
Create componentMar 2, 2016
Initial releaseOct 19, 2016
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

CACTVS 3.385CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)C(N3)=C4C=Nn5ccccc45)c2C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(C(=C4C=N[N]5=C4C=CC=C5)N3)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)\C(N3)=C4/C=Nn5ccccc45)c2C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(/C(=C/4\C=N[N]5=C4C=CC=C5)/N3)Cl

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InChI

InChI 1.03InChI=1S/C25H31ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H2,27,29,30)/b24-19-

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InChIKey

InChI 1.03AMADJQZSXUFWNT-CLCOLTQESA-N

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PDB entries

Showing all 1 items

PDB-5fxs:
IGFR-1R complex with a pyrimidine inhibitor.

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