![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PB0 : Summary
Code ![](/pdbe/static/images/help.png)
|
PB0
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C36 H50 F2 N4 O5
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
656.803 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4 |
SMILES
|
CACTVS |
3.370 |
CCCO[CH]1CN[CH](C1)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)[CH](CCc3ccccc3)N4CC[C](CC(C)C)(NC(C)=O)C4=O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCOC1CC(NC1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C(CCc3ccccc3)N4CCC(C4=O)(CC(C)C)NC(=O)C)O |
Canonical SMILES
|
CACTVS |
3.370 |
CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC(C)C)(NC(C)=O)C4=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCO[C@@H]1C[C@@H](NC1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](C4=O)(CC(C)C)NC(=O)C)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LPZOLMFQGUDKQH-ZXWXCOCLSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
97 (47 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)
|
2011-03-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-08-26
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|