Chemical Components in the PDB

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ZXJ : Summary

Code

ZXJ

One-letter code

X

Molecule name

(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 5,5-dimethyl-4~{H}-benzo[g][1]benzothiole-2-carboxylic acid

Formula

C15 H14 O2 S

Formal charge

0

Molecular weight

258.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1
SMILES CACTVS 3.385 CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C

IUPAC InChI

InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)

IUPAC InChI key

PTOBLWZWMMBLGH-UHFFFAOYSA-N
ZXJ

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-07

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned