Chemical Components in the PDB

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G4A : Summary

Code

G4A

One-letter code

X

Molecule name

2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
OpenEye OEToolkits 2.0.6 3-[2-[(~{Z})-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Formula

C19 H19 N2 O4 S2

Formal charge

1

Molecular weight

403.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c3c(O\C(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4
SMILES CACTVS 3.385 CN1C(Oc2ccccc12)=Cc3sc4ccccc4[n+]3CCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccccc2OC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O
Canonical SMILES CACTVS 3.385 CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN\1c2ccccc2O/C1=C\c3[n+](c4ccccc4s3)CCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1

IUPAC InChI key

AHPYSIGATYXERL-UHFFFAOYSA-O
G4A

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-04

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned