SEQ2FUN

BioLiP

PDB CCD ID: VRZ
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N6 O
InChI: InChI=1S/C25H26N6O/c26-23-22-21(15-31(20-8-4-5-9-20)24(22)29-16-28-23)18-10-12-19(13-11-18)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,15-16,20H,4-5,8-9,14H2,(H2,26,28,29)(H2,27,30,32)
InChIKey: URGKVSPXHKAWNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5
ACDLabs 12.01O=C(NCc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
Name:1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
ZINC: ZINC000095920867
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).