SEQ2FUN

BioLiP

PDB CCD ID: 6HJ
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N7 O
InChI: InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1
InChIKey: KFYRXHYWURCCBT-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N
OpenEye OEToolkits 2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N
CACTVS 3.385Cn1cc(c2ccccc12)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
CACTVS 3.385Cn1cc(c2ccccc12)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
ACDLabs 12.01c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N
Name:(R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
ChEMBL: CHEMBL4094959
ZINC: ZINC000584904734
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).