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- ChemComp-5VE: ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminometh... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VE
NameName: ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

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Chemical information

Composition
Formula: C21H24ClFN6O2 / Number of atoms: 55 / Formula weight: 446.906 / Formal charge: 0
Others

5f4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F4L
History
Create componentDec 9, 2015
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385CNCc1ccc2C[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1
OpenEye OEToolkits 2.0.4CNCc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl

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SMILES CANONICAL

CACTVS 3.385CNCc1ccc2C[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2c1
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NC[C@H]1Cc2ccc(cc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC

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InChI

InChI 1.03InChI=1S/C21H24ClFN6O2/c1-26-9-11-2-3-12-7-13(10-27-21(24)25)18(15(12)6-11)29-20(31)19(30)28-14-4-5-16(22)17(23)8-14/h2-6,8,13,18,26H,7,9-10H2,1H3,(H,28,30)(H,29,31)(H4,24,25,27)/t13-,18-/m1/s1

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InChIKey

InChI 1.03XFJPCFZRCFHOOP-FZKQIMNGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

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PDB entries

Showing all 1 items

PDB-5f4l:
HIV-1 gp120 complex with JP-III-048

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