Chemical Components in the PDB

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R6G : Summary

Code

R6G

One-letter code

X

Molecule name

RHODAMINE 6G

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[(6-hydroxyhexyl)carbamoyl]benzoic acid
OpenEye OEToolkits 1.5.0 2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-(6-hydroxyhexylcarbamoyl)benzoic acid

Formula

C33 H41 N3 O5

Formal charge

0

Molecular weight

559.696 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCCCCO)c4ccc(C=1c3c(OC=2C=1C=C(C)C(NCC)C=2)cc(c(c3)C)NCC)c(C(=O)O)c4
SMILES CACTVS 3.385 CCN[CH]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO
SMILES OpenEye OEToolkits 1.7.5 CCNc1cc2c(cc1C)C(=C3C=C(C(C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO
Canonical SMILES CACTVS 3.385 CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO
Canonical SMILES OpenEye OEToolkits 1.7.5 CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO

IUPAC InChI

InChI=1S/C33H41N3O5/c1-5-34-27-18-29-25(15-20(27)3)31(26-16-21(4)28(35-6-2)19-30(26)41-29)23-12-11-22(17-24(23)33(39)40)32(38)36-13-9-7-8-10-14-37/h11-12,15-19,27,34-35,37H,5-10,13-14H2,1-4H3,(H,36,38)(H,39,40)/t27-/m0/s1

IUPAC InChI key

INWCCTLLQCEQJQ-MHZLTWQESA-N
R6G

wwPDB Information

Atom count

82 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-19

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned