SEQ2FUN

BioLiP

PDB CCD ID: RQ5
Number of entries in BioLiP: 6
Chemical formula: C21 H30 N6 O3
InChI: InChI=1S/C21H30N6O3/c1-4-16(12-29)24-21-25-19(18-20(26-21)27(13-23-18)14(2)3)22-11-15-5-7-17(8-6-15)30-10-9-28/h5-8,13-14,16,28-29H,4,9-12H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1
InChIKey: AFLLXNOWMGJTAA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
Name:2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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).