Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

529 : Summary

Code

529

One-letter code

X

Molecule name

(2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
OpenEye OEToolkits 1.5.0 (NE,2S)-N-(5-cyclopropylpyrazol-3-ylidene)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

Formula

C18 H19 N5 O2

Formal charge

0

Molecular weight

337.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCN1c2ccc(cc2)C(C(=O)/N=C3/N=NC(=C3)C4CC4)C
SMILES CACTVS 3.385 C[CH](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
SMILES OpenEye OEToolkits 1.7.5 CC(c1ccc(cc1)N2CCNC2=O)C(=O)N=C3C=C(N=N3)C4CC4
Canonical SMILES CACTVS 3.385 C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@@H](c1ccc(cc1)N2CCNC2=O)C(=O)/N=C/3\C=C(N=N3)C4CC4

IUPAC InChI

InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1

IUPAC InChI key

JPAWNIKVRIVDBT-NABPABCNSA-N
529

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-21

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned