|
SWH : Summary
Code
|
SWH
|
One-letter code
|
X
|
Molecule name
|
{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)
|
Synonyms
|
HA155 INHIBITOR
|
Systematic names
|
|
Formula
|
C24 H20 B F N O6 S
|
Formal charge
|
-1
|
Molecular weight
|
480.293 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1S/C(C(=O)N1Cc2ccc(F)cc2)=C\c4ccc(OCc3ccc(cc3)[B-](O)(O)O)cc4 |
SMILES
|
CACTVS |
3.352 |
O[B-](O)(O)c1ccc(COc2ccc(cc2)C=C3SC(=O)N(Cc4ccc(F)cc4)C3=O)cc1 |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
[B-](c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O)O |
Canonical SMILES
|
CACTVS |
3.352 |
O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC(=O)N(Cc4ccc(F)cc4)C/3=O)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
[B-](c1ccc(cc1)COc2ccc(cc2)\C=C/3\C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O)O |
|
IUPAC InChI | InChI=1S/C24H20BFNO6S/c26-20-9-3-17(4-10-20)14-27-23(28)22(34-24(27)29)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(30,31)32/h1-13,30-32H,14-15H2/q-1/b22-13- |
IUPAC InChI key | PZWLRHOIUSLISO-XKZIYDEJSA-N |
|
wwPDB Information |
Atom count
|
54 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2010-09-14
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|