SEQ2FUN

BioLiP

PDB CCD ID: UXP
Number of entries in BioLiP: 8
Chemical formula: C17 H22 N8 O
InChI: InChI=1S/C17H22N8O/c26-9-11-3-1-2-6-25(11)17-20-15(12-8-18-24-16(12)21-17)19-14-7-13(22-23-14)10-4-5-10/h7-8,10-11,26H,1-6,9H2,(H3,18,19,20,21,22,23,24)/t11-/m1/s1
InChIKey: YKDFQYJWKSLGGG-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCCC4CO)C5CC5
OpenEye OEToolkits 2.0.7c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCC[C@@H]4CO)C5CC5
CACTVS 3.385OC[CH]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2
CACTVS 3.385OC[C@H]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2
ACDLabs 12.01C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO)CCCC5
Name:[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
ZINC: ZINC000169702556
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).