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- ChemComp-43N: 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43N
NameName: 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid

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Chemical information

Composition
Formula: C32H33ClN4O5 / Number of atoms: 75 / Formula weight: 589.081 / Formal charge: 0
Others

4xwa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XWA
History
Create componentJan 29, 2015
Initial releaseFeb 11, 2015
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=C(O)c2c(NCC)cc(cc2Oc1cccc(Cl)c1)C(c3ccccc3)N5CCCC(N4C=C(C(=O)NC4=O)C)C5
CACTVS 3.385CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[CH](N3CCC[CH](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5
OpenEye OEToolkits 1.9.2CCNc1cc(cc(c1C(=O)O)Oc2cccc(c2)Cl)C(c3ccccc3)N4CCCC(C4)N5C=C(C(=O)NC5=O)C

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SMILES CANONICAL

CACTVS 3.385CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[C@H](N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5
OpenEye OEToolkits 1.9.2CCNc1cc(cc(c1C(=O)O)Oc2cccc(c2)Cl)[C@@H](c3ccccc3)N4CCC[C@@H](C4)N5C=C(C(=O)NC5=O)C

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InChI

InChI 1.03InChI=1S/C32H33ClN4O5/c1-3-34-26-15-22(16-27(28(26)31(39)40)42-25-13-7-11-23(33)17-25)29(21-9-5-4-6-10-21)36-14-8-12-24(19-36)37-18-20(2)30(38)35-32(37)41/h4-7,9-11,13,15-18,24,29,34H,3,8,12,14,19H2,1-2H3,(H,39,40)(H,35,38,41)/t24-,29+/m0/s1

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InChIKey

InChI 1.03XESNVVRXJFEIMM-PWUYWRBVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid
OpenEye OEToolkits 1.9.22-(3-chloranylphenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]-phenyl-methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4xwa:
TMK from S.aureus in complex with the Piperidinyl Thymine class inhibitor with a C5 ethyl-amine

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