SEQ2FUN

BioLiP

PDB CCD ID: A1BI1
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N6 O2
InChI: InChI=1S/C26H26N6O2/c27-24-22-23(17-10-12-21(13-11-17)34-20-6-2-1-3-7-20)30-32(25(22)29-16-28-24)19-5-4-14-31(15-19)26(33)18-8-9-18/h1-3,6-7,10-13,16,18-19H,4-5,8-9,14-15H2,(H2,27,28,29)/t19-/m1/s1
InChIKey: GMAYFNOHSBTWNT-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C6CC6
ACDLabs 14.52O=C(C1CC1)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C6CC6
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C6CC6)N
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C6CC6)N
Name:{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
ChEMBL: CHEMBL3746490
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).