SEQ2FUN

BioLiP

PDB CCD ID: 41G
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N5 O5
InChI: InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1
InChIKey: CAIXDPVMXFUQOZ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O
CACTVS 3.385Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13
ACDLabs 12.01O=C(O)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N
Name:5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
ZINC: ZINC000095921275
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).