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- ChemComp-2S4: 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2S4
NameName: 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide

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Chemical information

Composition
Formula: C19H23N3O3 / Number of atoms: 48 / Formula weight: 341.404 / Formal charge: 0
Others

4obz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2S4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OBZ
History
Create componentJan 16, 2014
Initial releaseAug 13, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / ZINC / 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(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(OC)cc2
CACTVS 3.385COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CNC(=N)NC(=O)Cc2ccc(c(c2)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
OpenEye OEToolkits 1.7.6[H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2ccc(c(c2)OC)OC

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InChI

InChI 1.03InChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)12-21-19(20)22-18(23)11-15-8-9-16(24-2)17(10-15)25-3/h4-10H,11-12H2,1-3H3,(H3,20,21,22,23)

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InChIKey

InChI 1.03LDSKOSCPBKZJCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide
OpenEye OEToolkits 1.7.62-(3,4-dimethoxyphenyl)-N-[N-[(4-methylphenyl)methyl]carbamimidoyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4obz:
Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide

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