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- ChemComp-0YB: 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YB
NameName: 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-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: C29H34BrN3O5 / Number of atoms: 72 / Formula weight: 584.501 / Formal charge: 0
Others

4gfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GFD
History
Create componentOct 4, 2012
Initial releaseOct 19, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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(Br)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)(C)C
CACTVS 3.370CC1=CN([CH]2CCCN(C2)[CH](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)(C)C)c3ccc(c(c3)Oc4cccc(c4)Br)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C29H34BrN3O5/c1-18-16-33(28(37)31-26(18)34)21-8-6-12-32(17-21)24(15-29(2,3)4)19-10-11-23(27(35)36)25(13-19)38-22-9-5-7-20(30)14-22/h5,7,9-11,13-14,16,21,24H,6,8,12,15,17H2,1-4H3,(H,35,36)(H,31,34,37)/t21-,24+/m0/s1

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InChIKey

InChI 1.03SXYGLXXKMZTVNB-XUZZJYLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-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-bromanylphenoxy)-4-[(1R)-3,3-dimethyl-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-4gfd:
Thymidylate kinase (TMK) from S. Aureus in complex with TK-666

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