SEQ2FUN

BioLiP

PDB CCD ID: 84J
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N3 O5 P
InChI: InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1
InChIKey: XXZGNAZRWCBSBK-HUTHGQBESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
CACTVS 3.385C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
ACDLabs 12.01C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
Name:[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
ZINC: ZINC000013829431
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).