SEQ2FUN

BioLiP

PDB CCD ID: ZQU
Number of entries in BioLiP: 8
Chemical formula: C32 H31 F2 N3 O2
InChI: InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
InChIKey: IHOVFYSQUDPMCN-DBEBIPAYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F
CACTVS 3.385O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@@H]6[C@H](c7ccccc47)C6(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@@H]3[C@@H](C3(F)F)c4ccccc4C2N5CCN(CC5)C[C@H](COc6cccc7c6cccn7)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O
Name:Zosuquidar
ChEMBL: CHEMBL444172
DrugBank: DB06191
ZINC: ZINC000100029945
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).