SEQ2FUN

BioLiP

PDB CCD ID: 323
Number of entries in BioLiP: 2
Chemical formula: C25 H22 N2 O4
InChI: InChI=1S/C25H22N2O4/c1-26(2)16-6-9-19-22(12-16)31-23-13-17(27(3)4)7-10-20(23)24(19)18-8-5-15(14-28)11-21(18)25(29)30/h5-14H,1-4H3
InChIKey: ZFGLYCCNMJCDCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)c4cc(C=O)ccc4C=1c3c(OC=2C=1C=C/C(=[N+](/C)C)C=2)cc(cc3)N(C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C=O
CACTVS 3.341CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1
Name:2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate;
5-Carboxy-N,N'-tetramethyl rhodamine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).