SEQ2FUN

BioLiP

PDB CCD ID: BDM
Number of entries in BioLiP: 2
Chemical formula: C20 H24 Br N4 O6
InChI: InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1
InChIKey: SZAVCZNFKJSWRN-LBPRGKRZSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1Br)OCCCC(CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N
OpenEye OEToolkits 1.5.0COc1cc(cc(c1Br)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N
ACDLabs 10.04[O-]C(=O)C(CCC([O-])=O)CCCOc1c(Br)c(OC)cc(c1)Cc2c(nc(N)[nH+]c2)N
CACTVS 3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[CH](CCC([O-])=O)C([O-])=O)c1Br
CACTVS 3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O)c1Br
Name:BRODIMOPRIM-4,6-DICARBOXYLATE
DrugBank: DB02809
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).