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- ChemComp-FRL: 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRL
NameName: 1-((1R,2S)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl)-1H-imidazole-4-carboxamide
Synonyms: FR266364

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Chemical information

Composition
Formula: C22H21ClN4O3 / Number of atoms: 51 / Formula weight: 424.88 / Formal charge: 0
Others

1wxz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRL / Model coordinates PDB-ID: 1WXZ
History
Create componentFeb 7, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4
CACTVS 3.341C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
OpenEye OEToolkits 1.5.0CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1

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InChIKey

InChI 1.03SMFRBBHLVBWHGB-DJJJIMSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1S,2S)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.01-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1wxz:
Crystal structure of adenosine deaminase ligated with a potent inhibitor

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