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- ChemComp-9CK: 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9CK
NameName: 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea

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Chemical information

Composition
Formula: C19H22BrN5O2 / Number of atoms: 49 / Formula weight: 432.314 / Formal charge: 0
Others

5nwo
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9CK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NWO
History
Create componentMay 7, 2017
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / 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 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br

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InChI

InChI 1.03InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)

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InChIKey

InChI 1.03CDUGYVAEBXUUHW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea

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