SEQ2FUN

BioLiP

PDB CCD ID: A1IOP
Number of entries in BioLiP: 1
Chemical formula: C18 H32 N8 O3 S
InChI: InChI=1S/C18H32N8O3S/c1-5-14(12(4)27)22-18-23-16(15-17(24-18)25(7-3)11-19-15)21-13-8-9-26(10-13)30(28,29)20-6-2/h11-14,20,27H,5-10H2,1-4H3,(H2,21,22,23,24)
InChIKey: ROGNUCVYDNPNJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)CC)NC3CCN(C3)S(=O)(=O)NCC
CACTVS 3.385CCN[S](=O)(=O)N1CC[CH](C1)Nc2nc(N[CH](CC)[CH](C)O)nc3n(CC)cnc23
CACTVS 3.385CCN[S](=O)(=O)N1CC[C@@H](C1)Nc2nc(N[C@@H](CC)[C@@H](C)O)nc3n(CC)cnc23
OpenEye OEToolkits 2.0.7CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)n(cn2)CC)N[C@H]3CCN(C3)S(=O)(=O)NCC
Name:(3~{S})-~{N}-ethyl-3-[[9-ethyl-2-[[(2~{R},3~{S})-2-oxidanylpentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-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).