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- ChemComp-0OG: 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0OG
NameName: 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid

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Chemical information

Composition
Formula: C30H25N5O5 / Number of atoms: 65 / Formula weight: 535.55 / Formal charge: 0
Others

4e92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0OG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E92
History
Create componentApr 3, 2012
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6
CACTVS 3.370CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(ccc5O)C(=O)O)c6ccc(o6)C

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SMILES CANONICAL

CACTVS 3.370CCc1cc(n(n1)c2ccc3n(CC4=CNC(=O)C=C4)c(nc3c2)c5cc(ccc5O)C(O)=O)c6oc(C)cc6
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)c2ccc3c(c2)nc(n3CC4=CNC(=O)C=C4)c5cc(ccc5O)C(=O)O)c6ccc(o6)C

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InChI

InChI 1.03InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)

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InChIKey

InChI 1.03URCIOERTSWRWBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
OpenEye OEToolkits 1.7.63-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxidanylidene-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-4e92:
Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BM4

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