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- ChemComp-9HC: [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HC
NameName: [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate

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Chemical information

Composition
Formula: C16H15BrNO6P / Number of atoms: 40 / Formula weight: 428.171 / Formal charge: -2
Others

5fr9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FR9
History
Create componentDec 17, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O

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InChI

InChI 1.03InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2

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InChIKey

InChI 1.03LURUZQWETZCIOP-UHFFFAOYSA-L

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate

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PDB entries

Showing all 1 items

PDB-5fr9:
Structure of transaminase ATA-117 arRmut11 from Arthrobacter sp. KNK168 inhibited with 1-(4-Bromophenyl)-2-fluoroethylamine

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