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- ChemComp-BDY: N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: BDY
NameName: N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine

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Chemical information

Composition
Formula: C27H30Cl2N6O / Number of atoms: 66 / Formula weight: 525.473 / Formal charge: 0
Others

3lcd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LCD
History
Create componentJan 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.352Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[CH]4CN5CCCC5
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)CNc2c(ncc(n2)c3ccc(cc3)C(=O)N4CCCC4CN5CCCC5)N)Cl

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SMILES CANONICAL

CACTVS 3.352Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)CNc2c(ncc(n2)c3ccc(cc3)C(=O)N4CCC[C@@H]4CN5CCCC5)N)Cl

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InChI

InChI 1.03InChI=1S/C27H30Cl2N6O/c28-22-6-3-7-23(29)21(22)15-32-26-25(30)31-16-24(33-26)18-8-10-19(11-9-18)27(36)35-14-4-5-20(35)17-34-12-1-2-13-34/h3,6-11,16,20H,1-2,4-5,12-15,17H2,(H2,30,31)(H,32,33)/t20-/m1/s1

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InChIKey

InChI 1.03PVBCEWZVPUKFNT-HXUWFJFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[4-[5-azanyl-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3lcd:
Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R

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