Chemical Components in the PDB

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RHB : Summary

Code

RHB

One-letter code

X

Molecule name

N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
OpenEye OEToolkits 1.7.6 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium

Formula

C28 H31 N2 O3

Formal charge

1

Molecular weight

443.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c4ccccc4C=1c3c(OC=2C=1C=C/C(=[N+](/CC)CC)C=2)cc(cc3)N(CC)CC
SMILES CACTVS 3.370 CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
SMILES OpenEye OEToolkits 1.7.6 CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O
Canonical SMILES CACTVS 3.370 CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O

IUPAC InChI

InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

IUPAC InChI key

CVAVMIODJQHEEH-UHFFFAOYSA-O
RHB

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-22

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned