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- ChemComp-FRB: 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PI... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRB
NameName: 2-cyclohexyl-N-(2-{4-[5-(2,3-dichloro-phenyl)-2H-pyrazol-3-yl]-piperidin-1-yl}-2-oxo-ethyl)-2-guanidino-acetamide
Synonyms: SP2456

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Chemical information

Composition
Formula: C25H33Cl2N7O2 / Number of atoms: 69 / Formula weight: 534.481 / Formal charge: 0
Others

1pw6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRB / Model coordinates PDB-ID: 1PW6
History
Create componentJul 17, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(NCC(=O)N3CCC(c1cc(nn1)c2cccc(Cl)c2Cl)CC3)C(NC(=[N@H])N)C4CCCCC4
CACTVS 3.341NC(=N)N[CH](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)[C@@H](C4CCCCC4)NC(=N)N

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InChI

InChI 1.03InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1

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InChIKey

InChI 1.03SSSXBBASYYVGCI-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide
OpenEye OEToolkits 1.5.0(2R)-2-carbamimidamido-2-cyclohexyl-N-[2-[4-[5-(2,3-dichlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl]-2-oxo-ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1pw6:
Low Micromolar Small Molecule Inhibitor of IL-2

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