![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
529 : Summary
Code ![](/pdbe/static/images/help.png)
|
529
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H19 N5 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
337.376 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
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 ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | JPAWNIKVRIVDBT-NABPABCNSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (25 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2005-04-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2012-01-05
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|