SEQ2FUN

BioLiP

PDB CCD ID: A1AB8
Number of entries in BioLiP: 3
Chemical formula: C31 H36 N6 O3
InChI: InChI=1S/C31H36N6O3/c1-22-25(30(34-35(22)2)31(38)37-16-19-39-20-17-37)10-18-40-27-8-7-23-5-3-4-6-26(23)29(27)24-9-11-33-28(21-24)36-14-12-32-13-15-36/h3-9,11,21,32H,10,12-20H2,1-2H3
InChIKey: DUUNCVRAOLWCAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C
ACDLabs 12.01O=C(c1nn(C)c(C)c1CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CCOCC1
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6
Name:{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
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).