![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
TG3 : Summary
Code ![](/pdbe/static/images/help.png)
|
TG3
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C33 H52 N4 O8
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
632.788 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2 |
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GENYQFMDDNZIRG-UCWBBBRQSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
97 (45 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)
|
2020-06-05
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-12
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|