SEQ2FUN

BioLiP

PDB CCD ID: J86
Number of entries in BioLiP: 2
Chemical formula: C11 H13 Br N3 O5 P
InChI: InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1
InChIKey: DPFHVUSPVHRVFL-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O)O
OpenEye OEToolkits 2.0.7C[C@@H](NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O)O
CACTVS 3.385C[CH](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O
CACTVS 3.385C[C@@H](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O
Name:[(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
ChEMBL: CHEMBL86313
ZINC: ZINC000003995483
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).