![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
4B5 : Summary
Code ![](/pdbe/static/images/help.png)
|
4B5
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C39 H52 N4 O6
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
672.853 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(N)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2)CC(C)C)Cc3ccccc3 |
SMILES
|
CACTVS |
3.385 |
CC(C)C[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(N)=O |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MURCDOXDAHPNRQ-OWIQAHIBSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
101 (49 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
peptide-like
|
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)
|
2015-02-24
|
Last modified at ![](/pdbe/static/images/help.png)
|
2015-03-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|