SEQ2FUN

BioLiP

PDB CCD ID: JRH
Number of entries in BioLiP: 3
Chemical formula: C25 H35 N4 O9 P
InChI: InChI=1S/C25H35N4O9P/c1-11-6-15-19-18(13(11)3)24(4,5)8-14-7-12(2)25(29(14)19)21(26-23(34)27-22(25)33)28(15)9-16(30)20(32)17(31)10-38-39(35,36)37/h6,12,14,16-17,20,30-32H,7-10H2,1-5H3,(H,27,33,34)(H2,35,36,37)/t12-,14-,16+,17-,20+,25+/m1/s1
InChIKey: FBBFRJDRDBTJFO-VOBMUHBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)C)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C
CACTVS 3.385C[C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C@]15[N@]2c34
CACTVS 3.385C[CH]1C[CH]2CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[N]2c34
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C
Name:prFMN cofactor and crotonic acid adduct
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).