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- ChemComp-0OE: 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0OE
NameName: 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid

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Chemical information

Composition
Formula: C29H23ClN6O2 / Number of atoms: 61 / Formula weight: 522.985 / Formal charge: 0
Others

4e91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0OE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E91
History
Create componentApr 3, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6
CACTVS 3.370OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)

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InChIKey

InChI 1.03LGXPZODGTPYYBU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
OpenEye OEToolkits 1.7.64-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid

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PDB entries

Showing all 3 items

PDB-4e91:
Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3

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

PDB-4j93:
Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BI-1

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