SEQ2FUN

BioLiP

PDB CCD ID: BQ1
Number of entries in BioLiP: 69
Chemical formula: C32 H31 Br N2 O2
InChI: InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
CACTVS 3.385COc1nc2ccc(Br)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45
CACTVS 3.385COc1nc2ccc(Br)cc2cc1[CH](c3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45
ACDLabs 12.01Brc1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
Name:Bedaquiline
ChEMBL: CHEMBL376488
DrugBank: DB08903
ZINC: ZINC000004655029
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).