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- ChemComp-FR7: 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-I... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR7
NameName: 1-{(1R,2S)-1-[2-(2,3,-dichlorophenyl)ethyl]-2-hydroxypropyl}-1H-imidazole-4-carboxamide
Synonyms: FR239087

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Chemical information

Composition
Formula: C15H17Cl2N3O2 / Number of atoms: 39 / Formula weight: 342.22 / Formal charge: 0
Others

1v79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR7 / Model coordinates PDB-ID: 1V79
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04Clc1cccc(c1Cl)CCC(n2cc(nc2)C(=O)N)C(O)C
CACTVS 3.341C[CH](O)[CH](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
OpenEye OEToolkits 1.5.0CC(C(CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

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InChIKey

InChI 1.03HCJYSIGJDKNVRU-TVQRCGJNSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{(1R,2S)-1-[2-(2,3-dichlorophenyl)ethyl]-2-hydroxypropyl}-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1v79:
Crystal structures of adenosine deaminase complexed with potent inhibitors

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