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- ChemComp-V4Z: 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: V4Z
NameName: 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C17H19ClFN7O / Number of atoms: 46 / Formula weight: 391.83 / Formal charge: 0
Others

4aoj

Type: non-polymer / PDB classification: HETAIN / Three letter code: V4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AOJ
History
Create componentMar 28, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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 12.01Fc1ccc(nc1)C(Nc2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C
CACTVS 3.385CC(C)Oc1cc([nH]n1)Nc2nc(N[CH](C)c3ccc(F)cn3)ncc2Cl
OpenEye OEToolkits 1.9.2CC(C)Oc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl
OpenEye OEToolkits 1.9.2C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3cc(n[nH]3)OC(C)C)Cl

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InChI

InChI 1.03InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1

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InChIKey

InChI 1.03LBVKEEFIPBQIMD-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N~2~-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N~4~-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.25-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4aoj:
Human TrkA in complex with the inhibitor AZ-23

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