SEQ2FUN

BioLiP

PDB CCD ID: NS9
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N5 O3
InChI: InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H](CO)[C@@H](CO)O
CACTVS 3.370CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH](CO)[CH](O)CO)nc12
OpenEye OEToolkits 1.7.0CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC(CO)C(CO)O
ACDLabs 12.01n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NC(C(O)CO)CO
CACTVS 3.370CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Name:(2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol
ChEMBL: CHEMBL1234833
ZINC: ZINC000058655676
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).