![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
R7V : Summary
Code ![](/pdbe/static/images/help.png)
|
R7V
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C30 H29 F8 N O5 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
667.607 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F |
SMILES
|
CACTVS |
3.385 |
C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1CC(CCC1C(=O)N2CCC3(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JQORWGARJVSRBA-QOTTZFGFSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
74 (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)
|
2020-02-06
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-04-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|