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- ChemComp-13Y: 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-diox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13Y
NameName: 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid

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Chemical information

Composition
Formula: C28H32ClN3O5 / Number of atoms: 69 / Formula weight: 526.024 / Formal charge: 0
Others

4hdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HDC
History
Create componentOct 4, 2012
Initial releaseOct 19, 2012
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

ACDLabs 12.01O=C(O)c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C
CACTVS 3.370CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H32ClN3O5/c1-17(2)12-24(31-11-5-7-21(16-31)32-15-18(3)26(33)30-28(32)36)19-9-10-23(27(34)35)25(13-19)37-22-8-4-6-20(29)14-22/h4,6,8-10,13-15,17,21,24H,5,7,11-12,16H2,1-3H3,(H,34,35)(H,30,33,36)/t21-,24+/m0/s1

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InChIKey

InChI 1.03DUMBOKZAFBZKLT-XUZZJYLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
OpenEye OEToolkits 1.7.62-(3-chloranylphenoxy)-4-[(1R)-3-methyl-1-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]butyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4hdc:
Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK: Compound 41)

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