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BioLiP

PDB CCD ID: RHB
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N2 O3
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
InChIKey: CVAVMIODJQHEEH-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
OpenEye OEToolkits 1.7.6CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O
ACDLabs 12.01O=C(O)c4ccccc4C=1c3c(OC=2C=1C=C/C(=[N+](/CC)CC)C=2)cc(cc3)N(CC)CC
Name:N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
ChEMBL: CHEMBL1185708
ZINC: ZINC000003860707
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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