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- ChemComp-0LJ: N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LJ
NameName: N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

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Chemical information

Composition
Formula: C18H17ClFN5O2 / Number of atoms: 44 / Formula weight: 389.811 / Formal charge: 0
Others

4dkr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DKR
History
Create componentFeb 17, 2012
Other modificationApr 16, 2012
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 12.01Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
CACTVS 3.370NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)NC(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl

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InChI

InChI 1.03InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1

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InChIKey

InChI 1.03ICNIHLCRBSFIFO-HUUCEWRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits 1.7.6N'-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

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PDB entries

Showing all 1 items

PDB-4dkr:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-169

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