Chemical Components in the PDB

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IV0 : Summary

Code

IV0

One-letter code

X

Molecule name

N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
OpenEye OEToolkits 2.0.7 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea

Formula

C22 H21 N5 O2

Formal charge

0

Molecular weight

387.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1oc(nc1CCNC(=O)Nc1ccnn1c1ccccc1)c1ccccc1
SMILES CACTVS 3.385 Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4ccccc4
Canonical SMILES CACTVS 3.385 Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4ccccc4

IUPAC InChI

InChI=1S/C22H21N5O2/c1-16-19(25-21(29-16)17-8-4-2-5-9-17)12-14-23-22(28)26-20-13-15-24-27(20)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,23,26,28)

IUPAC InChI key

AMILEAAZPFQVCZ-UHFFFAOYSA-N
IV0

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned