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- ChemComp-U6V: N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenyleth... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6V
NameName: N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide

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Chemical information

Composition
Formula: C28H35FN4O3S / Number of atoms: 72 / Formula weight: 526.666 / Formal charge: 0
Others

6wq7

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WQ7
History
Create componentApr 29, 2020
Initial releaseJun 24, 2020
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(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)(=O)=O)C(CN(CCc3ccccc3)CCCN)=O
CACTVS 3.385NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)

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InChIKey

InChI 1.03PTOFZDQATQXAPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
OpenEye OEToolkits 2.0.72-[3-azanylpropyl(2-phenylethyl)amino]-~{N}-[(4-fluorophenyl)methyl]-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide

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PDB entries

Showing all 2 items

PDB-6wq7:
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide

PDB-7sv1:
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid

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