SEQ2FUN

BioLiP

PDB CCD ID: SWY
Number of entries in BioLiP: 2
Chemical formula: C29 H23 N5 O3 S
InChI: InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
InChIKey: RNUXIZKXJOGYQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6
ACDLabs 12.01O=C2c1c6c(ccc1)cccc6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)cc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6
Name:2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione;
WIKI4
ChEMBL: CHEMBL4303453
ZINC: ZINC000016474687
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).