SEQ2FUN

BioLiP

PDB CCD ID: GVK
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N5
InChI: InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5ccc(cc5)Cl
CACTVS 3.341Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45
ACDLabs 10.04Clc1ccc(cc1)C5(c4ccc(c3ncnc2c3ncn2)cc4)CCNCC5
Name:6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE
ChEMBL: CHEMBL228133
DrugBank: DB07856
ZINC: ZINC000014961053
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).