SEQ2FUN

BioLiP

PDB CCD ID: A1ANJ
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N6 O3 S
InChI: InChI=1S/C32H38N6O3S/c1-21(2)30(26-10-9-24-8-5-15-42(40,41)29(24)17-26)36-32-27-18-28(35-31(27)33-20-34-32)25-7-4-6-23(16-25)19-37-11-13-38(14-12-37)22(3)39/h4,6-7,9-10,16-18,20-21,30H,5,8,11-15,19H2,1-3H3,(H2,33,34,35,36)/t30-/m0/s1
InChIKey: BAKHFAHQAALXLH-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C
ACDLabs 12.01CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5
Name:7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
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).