Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9CK : Summary

Code

9CK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea

Formula

C19 H22 Br N5 O2

Formal charge

0

Molecular weight

432.314 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

CDUGYVAEBXUUHW-UHFFFAOYSA-N
9CK

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-07

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned