![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
WVH : Summary
Code ![](/pdbe/static/images/help.png)
|
WVH
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C33 H29 F3 N6 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
598.618 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6 |
SMILES
|
CACTVS |
3.385 |
Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F |
Canonical SMILES
|
CACTVS |
3.385 |
Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H29F3N6O2/c34-22-5-8-31(28(36)18-22)42-15-13-41(14-16-42)24-6-7-26(27(35)19-24)32(43)40-30(33(44)39-23-9-11-37-12-10-23)17-21-20-38-29-4-2-1-3-25(21)29/h1-12,18-20,30,38H,13-17H2,(H,40,43)(H,37,39,44)/t30-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WRESLWUWFGDSMV-SSEXGKCCSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
73 (44 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)
|
2013-08-01
|
Last modified at ![](/pdbe/static/images/help.png)
|
2014-09-05
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|