![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
618 : Summary
Code ![](/pdbe/static/images/help.png)
|
618
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C25 H32 N6 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
496.625 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C |
SMILES
|
CACTVS |
3.341 |
CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[CH](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1cc(n(n1)c2ccccc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(C)NC)(C)C |
Canonical SMILES
|
CACTVS |
3.341 |
CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1cc(n(n1)c2ccccc2)NC(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4)NC(=O)[C@H](C)NC)(C)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WIYCWFZPNIUIGJ-RCVZYCBYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
67 (35 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)
|
2006-08-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|