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- ChemComp-KQP: 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobu... -

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Basic information

EntryDatabase: PDB chemical components / ID: KQP
NameName: 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide

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Chemical information

Composition
Formula: C20H23ClN2O / Number of atoms: 47 / Formula weight: 342.862 / Formal charge: 0
Others

6nco

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KQP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NCO
History
Create componentJan 7, 2019
Initial releaseApr 17, 2019
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

ACDLabs 12.01c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)\C(=N)N)c3
CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
OpenEye OEToolkits 2.0.6CC(C)(c1ccc(cc1)c2cc(cc(c2)Cl)C3(CCC3)C(=N)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)\N

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InChI

InChI 1.03InChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)

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InChIKey

InChI 1.03VORBWTOFIFETCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
OpenEye OEToolkits 2.0.61-[3-chloranyl-5-[4-(2-oxidanylpropan-2-yl)phenyl]phenyl]cyclobutane-1-carboximidamide

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PDB entries

Showing all 1 items

PDB-6nco:
Fragment-based Discovery of an apoE4 Stabilizer

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