SEQ2FUN

BioLiP

PDB CCD ID: A1BLN
Number of entries in BioLiP: 4
Chemical formula: C24 H35 N7 O4
InChI: InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1
InChIKey: INQBZKHDECICSJ-DFQSSKMNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC(CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CNC4COCC4O)nc(n1)N
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[CH]4COC[CH]4O)ccc3OC)c12
OpenEye OEToolkits 3.1.0.0CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N
ACDLabs 14.52OC1COCC1NCc1ccc(OC)c(Cn2ncc3nc(N)nc(NC(CCC)CCO)c32)c1
Name:(3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-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).