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BioLiP

PDB CCD ID: JRN
Number of entries in BioLiP: 1
Chemical formula: C30 H34 F5 N4 O9 P
InChI: InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1
InChIKey: FIWWNQSCRCYESI-SZRLCVSRSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C
CACTVS 3.385Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C
CACTVS 3.385Cc1cc2c3c(c1C)C(C)(C)C[C@@H](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Name:prFMN cofactor and pentafluorocinnamic acid adduct
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)(download the PDF file).
  • 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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