SEQ2FUN

BioLiP

PDB CCD ID: RNF
Number of entries in BioLiP: 6
Chemical formula: C25 H30 N6 O
InChI: InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1
InChIKey: BRJSFOFBYVFKCP-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccc4
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1
Name:(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL: CHEMBL461557
ZINC: ZINC000034297930
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).