Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

N5D : Summary

Code

N5D

One-letter code

X

Molecule name

N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-cyclopropyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]pyrazol-1-yl]ethanamide

Formula

C13 H16 N6 O3

Formal charge

0

Molecular weight

304.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1cn(nc1)CC(NC2CC2)=O)C(Nc3cc(C)on3)=O
SMILES CACTVS 3.385 Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)Nc2cnn(c2)CC(=O)NC3CC3
Canonical SMILES CACTVS 3.385 Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)Nc2cnn(c2)CC(=O)NC3CC3

IUPAC InChI

InChI=1S/C13H16N6O3/c1-8-4-11(18-22-8)17-13(21)16-10-5-14-19(6-10)7-12(20)15-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,20)(H2,16,17,18,21)

IUPAC InChI key

FKXAIMDAHQONDI-UHFFFAOYSA-N
N5D

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned