SEQ2FUN

BioLiP

PDB CCD ID: A1ANW
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O3 S
InChI: InChI=1S/C23H26N4O3S/c1-14(2)21(16-6-5-15-4-3-9-31(28,29)20(15)10-16)27-23-18-11-19(17-7-8-30-12-17)26-22(18)24-13-25-23/h5-7,10-11,13-14,21H,3-4,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m1/s1
InChIKey: QSFMFZUYFVRNFR-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CCOC5
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CCOC5
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]c(cc21)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1
Name:7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-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).