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BioLiP

PDB CCD ID: FLD
Number of entries in BioLiP: 0
Chemical formula: C42 H48 N6 O2
InChI: InChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+4
InChIKey: VJZICIMRPZDSEJ-UHFFFAOYSA-R
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
ACDLabs 12.01O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CC[NH2+]CCCCCC[NH2+]CC[n+]5cc8c(cc5)ccc7c8c6c(ccc(OC)c6)n7)C
OpenEye OEToolkits 1.7.2COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC
Name:BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-DIAMINE;
FLEXI-DI
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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