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BioLiP

PDB CCD ID: RHQ
Number of entries in BioLiP: 18
Chemical formula: C28 H31 N2 O3
InChI: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24-
InChIKey: IWWWBRIIGAXLCJ-KRUMMXJUSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)c4ccccc4C(=O)OCC
CACTVS 3.385CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C
ACDLabs 10.04O=C(OCC)c4ccccc4C=1c3c(OC=2C=1C=C(\C(=[NH+]/CC)C=2)C)cc(c(c3)C)NCC
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(/C(=[NH+]\CC)/C=C3O2)C)c4ccccc4C(=O)OCC
Name:RHODAMINE 6G
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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