SEQ2FUN

BioLiP

PDB CCD ID: R9P
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Br Cl N4 O2
InChI: InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKey: RUIXFIILMZVAAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
OpenEye OEToolkits 1.7.6c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
CACTVS 3.370Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
Name:8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL4070120
ZINC: ZINC000095920682
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).