SEQ2FUN

BioLiP

PDB CCD ID: YE0
Number of entries in BioLiP: 1
Chemical formula: C28 H33 F N4 O6 S
InChI: InChI=1S/C28H33FN4O6S/c29-24-11-22(40(30,36)37)3-4-23(24)28(35)33-14-20-12-32(13-21(20)15-33)27(34)19-9-25(18-1-2-18)31-26(10-19)39-16-17-5-7-38-8-6-17/h3-4,9-11,17-18,20-21H,1-2,5-8,12-16H2,(H2,30,36,37)
InChIKey: PSYZVOHTXPSAHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2CC3CN(CC3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6
CACTVS 3.385N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
ACDLabs 12.01NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
CACTVS 3.385N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
Name:4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-1-sulfonamide
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).