SEQ2FUN

BioLiP

PDB CCD ID: A1CX6
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N9 O4 S
InChI: InChI=1S/C19H21N9O4S/c1-26-15(8-20)13(9-23-26)14-7-12-16(24-14)21-11-22-17(12)25-28-18(29)32-10-19(28)3-5-27(6-4-19)33(2,30)31/h7,9,11H,3-6,10H2,1-2H3,(H2,21,22,24,25)
InChIKey: HLVQNOZEPMHQPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCN(CC5)[S](C)(=O)=O)c3c2)c1C#N
ACDLabs 14.52N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NN1C(=O)OCC21CCN(CC2)S(C)(=O)=O
OpenEye OEToolkits 3.1.0.0Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4C(=O)OCC45CCN(CC5)S(=O)(=O)C)C#N
Name:(4M)-4-(4-{[8-(methanesulfonyl)-2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
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).