SEQ2FUN

BioLiP

PDB CCD ID: AK5
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Br N5 O3 S
InChI: InChI=1S/C21H20BrN5O3S/c1-30-16-8-7-13(20(29)26-14-5-3-2-4-6-14)11-15(16)27-17(28)9-10-31-21-18(22)19(23)24-12-25-21/h2-8,11-12H,9-10H2,1H3,(H,26,29)(H,27,28)(H2,23,24,25)
InChIKey: SSEJHILVXYLIBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)Nc3ccccc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1NC(=O)CCSc2c(c(ncn2)N)Br)C(=O)Nc3ccccc3
ACDLabs 10.04Brc3c(SCCC(=O)Nc2cc(C(=O)Nc1ccccc1)ccc2OC)ncnc3N
Name:3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide
ZINC: ZINC000058660465
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).