Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FUI : Summary

Code

FUI

One-letter code

X

Molecule name

N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
OpenEye OEToolkits 2.0.7 1-(4-chlorophenyl)-3-(1-methyl-3-oxidanylidene-2-phenyl-5-propan-2-yl-pyrazol-4-yl)urea

Formula

C20 H21 Cl N4 O2

Formal charge

0

Molecular weight

384.859 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)NC(=O)NC=1C(=O)N(c2ccccc2)N(C)C=1C(C)C
SMILES CACTVS 3.385 CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)

IUPAC InChI key

PAEBEUZTAPIOIO-UHFFFAOYSA-N
FUI

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-15

Last modified at

2022-03-25

Status

Released

Obsoleted

Not Assigned