SEQ2FUN

BioLiP

PDB CCD ID: A1AK5
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N5 O3 S
InChI: InChI=1S/C25H29N5O3S/c1-15(2)23(17-7-6-16-5-4-8-34(31,32)22(16)10-17)30-25-20-11-21(29-24(20)27-14-28-25)18-9-19(12-26-3)33-13-18/h6-7,9-11,13-15,23,26H,4-5,8,12H2,1-3H3,(H2,27,28,29,30)/t23-/m0/s1
InChIKey: UGVZWXXZWQCKKX-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC
CACTVS 3.385CNCc1occ(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC
ACDLabs 12.01CNCc1cc(co1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CNCc1occ(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
Name:7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-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).