SEQ2FUN

BioLiP

PDB CCD ID: 9Q0
Number of entries in BioLiP: 1
Chemical formula: C25 H30 N5 O11 P
InChI: InChI=1S/C25H28N5O11P/c1-12-8-15-16(9-13(12)2)30(25(37,23(26)35)14-6-4-3-5-7-14)19-21(27-24(36)28-22(19)34)29(15)10-17(31)20(33)18(32)11-41-42(38,39)40/h3-9,17-18,20,31-33,37H,10-11H2,1-2H3,(H4-,26,28,34,35,36,38,39,40)/p+2/t17-,18+,20-,25-/m0/s1
InChIKey: RQJITHUTOAFSKP-NOEFBULQSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[n+](c3c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(c4ccccc4)(C(=O)N)O
CACTVS 3.385Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[C@@](O)(C(N)=O)c4ccccc4
ACDLabs 12.01C4(c2c([n+](c1cc(c(cc1[n+]2C(c3ccccc3)(C(=O)N)O)C)C)CC(C(C(O)COP(O)(O)=O)O)O)NC(N4)=O)=O
CACTVS 3.385Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[C](O)(C(N)=O)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N)O
Name:1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol
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).