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- ChemComp-82A: (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLORO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82A
NameName: (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C22H17Cl2FN4O2 / Number of atoms: 48 / Formula weight: 459.3 / Formal charge: 0
Others

2ojj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 82A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2OJJ
History
Create componentJan 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO
CACTVS 3.341OC[CH](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F

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InChI

InChI 1.03InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

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InChIKey

InChI 1.03YMUYGRBBEDYUOP-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.5.0N-[(1S)-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2ojj:
Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

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