SEQ2FUN

BioLiP

PDB CCD ID: BX7
Number of entries in BioLiP: 15
Chemical formula: C23 H26 I N7 O2 S
InChI: InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
ACDLabs 12.01O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I
Name:N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
ChEMBL: CHEMBL577784
ZINC: ZINC000003986669
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).