SEQ2FUN

BioLiP

PDB CCD ID: A1AZG
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N7 O8 S
InChI: InChI=1S/C22H29N7O8S/c1-10(2)16-15-19(24)25-9-26-20(15)29(27-16)22-18(32)17(31)14(37-22)8-36-38(34,35)28-21(33)13(23)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-14,17-18,22,30-32H,7-8,23H2,1-2H3,(H,28,33)(H2,24,25,26)/t13-,14+,17+,18+,22+/m0/s1
InChIKey: ZOGBAKBFHJWHJQ-DVQOCAJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](Cc4ccc(cc4)O)N)O)O)N
CACTVS 3.385CC(C)c1nn([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[CH]2O)c4ncnc(N)c14
OpenEye OEToolkits 2.0.7CC(C)c1c2c(ncnc2n(n1)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(Cc4ccc(cc4)O)N)O)O)N
CACTVS 3.385CC(C)c1nn([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c4ncnc(N)c14
ACDLabs 12.01Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(c3c(N)ncnc32)C(C)C)C(O)C1O
Name:{(2R,3S,4R,5R)-5-[4-amino-3-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate
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).