SEQ2FUN

BioLiP

PDB CCD ID: IKC
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N6 O3 S2
InChI: InChI=1S/C25H20N6O3S2/c32-18-8-4-7-17(13-18)19-14-35-24(28-19)29-20(33)15-36-25-30-22-21(26-10-11-27-22)23(34)31(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14,32H,9,12,15H2,(H,28,29,33)
InChIKey: KPWZZHNCABTUGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O
Name:~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
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).