SEQ2FUN

BioLiP

PDB CCD ID: HPM
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N7 O4
InChI: InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
InChIKey: WHHFZOIADLFZRX-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OCC(CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5
CACTVS 3.341COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5
CACTVS 3.341COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[CH](O)CN5CCCCC5
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC[C@H](CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)Nc2ncc(cn2)Nc5ncnc4cc(OCC(O)CN3CCCCC3)c(OC)cc45
Name:N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE
ChEMBL: CHEMBL427212
ZINC: ZINC000016051861
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).