Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 10.04 {4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
OpenEye OEToolkits 1.6.1 [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]-trihydroxy-boron

Formula

C24 H20 B F N O6 S

Formal charge

-1

Molecular weight

480.293 Da

SMILES

TypeProgramVersionDescriptor
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
SWH

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

2011-06-04

Status

Released

Obsoleted

Not Assigned