Chemical Components in the PDB

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X8U : Summary

Code

X8U

One-letter code

X

Molecule name

2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

Formula

C31 H28 N4 O2 S2

Formal charge

0

Molecular weight

552.71 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
SMILES CACTVS 3.385 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(=O)O

IUPAC InChI

InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+

IUPAC InChI key

KJRCRYVHSPWAIC-JGRMKTMXSA-N
X8U

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned