SEQ2FUN

BioLiP

PDB CCD ID: IQB
Number of entries in BioLiP: 3
Chemical formula: C20 H20 Br N3 O2 S
InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br
CACTVS 3.341Brc1ccc(C=CCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
CACTVS 3.341Brc1ccc(/C=C/CNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
ACDLabs 10.04Brc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c2cccc3c2ccnc3
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br
Name:N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE;
H-89
ChEMBL: CHEMBL104264
DrugBank: DB07995
ZINC: ZINC000002043204
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).