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- ChemComp-AZ4: N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZ4
NameName: N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide

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Chemical information

Composition
Formula: C19H23F4N7O5S / Number of atoms: 59 / Formula weight: 537.488 / Formal charge: 0
Others

4jp4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JP4
History
Create componentDec 20, 2013
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / PubChem / 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=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3
CACTVS 3.385ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1

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InChIKey

InChI 1.03BEMGDWJRAZUSRP-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
OpenEye OEToolkits 1.7.6N-[(2S)-4-(5-fluoranylpyrimidin-2-yl)-1-[4-[5-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-butan-2-yl]-N-oxidanyl-methanamide

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PDB entries

Showing all 1 items

PDB-4jp4:
Mmp13 in complex with a reverse hydroxamate Zn-binder

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