![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
VEJ : Summary
Code ![](/pdbe/static/images/help.png)
|
VEJ
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C24 H33 N3 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
411.537 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2 |
SMILES
|
CACTVS |
3.385 |
CCC(=O)N([CH](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCOC |
Canonical SMILES
|
CACTVS |
3.385 |
CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCCOC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BWBBQIUIWNQPIO-JOCHJYFZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
63 (30 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)
|
2020-08-05
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-11-27
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|