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- ChemComp-551: methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 551
NameName: methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate

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Chemical information

Composition
Formula: C20H23ClN2O3 / Number of atoms: 49 / Formula weight: 374.861 / Formal charge: 0
Others

5cu2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 551 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CU2
History
Create componentJul 27, 2015
Initial releaseNov 30, 2016
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)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
CACTVS 3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

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InChI

InChI 1.03InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)

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InChIKey

InChI 1.03MTDVIYKGVPWNHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
OpenEye OEToolkits 1.9.2methyl 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoate

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PDB entries

Showing all 2 items

PDB-5cu2:
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound

PDB-5cx9:
Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound

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