SEQ2FUN

BioLiP

PDB CCD ID: A1ANP
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O2 S
InChI: InChI=1S/C18H21N5O2S/c1-11(2)15(23-17-13-7-8-19-16(13)20-10-21-17)14-6-5-12-4-3-9-26(24,25)18(12)22-14/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,20,21,23)/t15-/m1/s1
InChIKey: SFIVQLRPFXQAEA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3
ACDLabs 12.01CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3
Name:7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-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).