SEQ2FUN

BioLiP

PDB CCD ID: 847
Number of entries in BioLiP: 5
Chemical formula: C18 H13 Br N4 O5
InChI: InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1
InChIKey: SJMNJNRKVVVGRB-SECBINFHSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[CH](CC([O-])=O)C([O-])=O
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(CC(=O)[O-])C(=O)[O-]
ACDLabs 10.04[O-]C(=O)CC(C([O-])=O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
Name:2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE;
CRA_16847
DrugBank: DB02063
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).