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- ChemComp-64L: KB2115 -

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Basic information

EntryDatabase: PDB chemical components / ID: 64L
NameName: kb2115
Synonyms: 3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid

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Chemical information

Composition
Formula: C18H17Br2NO5 / Number of atoms: 43 / Formula weight: 487.139 / Formal charge: 0
Others

5hkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 64L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HKB
History
Create componentJan 25, 2016
Initial releaseMay 18, 2016
Modify synonymsMar 13, 2021
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 12.01C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O
CACTVS 3.385CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
OpenEye OEToolkits 2.0.4CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
OpenEye OEToolkits 2.0.4CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br

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InChI

InChI 1.03InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

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InChIKey

InChI 1.03VPCSYAVXDAUHLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid
OpenEye OEToolkits 2.0.43-[[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic acid

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PDB entries

Showing all 1 items

PDB-5hkb:
Crystal structure of the CFTR inhibitory factor Cif bound to the inhibitor KB2115

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