SEQ2FUN

BioLiP

PDB CCD ID: A1BYU
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N3 O4 P
InChI: InChI=1S/C16H22N3O4P/c1-23-14-4-2-3-13-15(14)17-11-18-16(13)19-8-5-12(6-9-19)7-10-24(20,21)22/h2-4,11-12H,5-10H2,1H3,(H2,20,21,22)
InChIKey: IXXUGBPAQOKGTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc2c1ncnc2N3CCC(CC3)CCP(=O)(O)O
CACTVS 3.385COc1cccc2c(ncnc12)N3CCC(CC3)CC[P](O)(O)=O
ACDLabs 14.52O=P(O)(O)CCC1CCN(CC1)c1ncnc2c1cccc2OC
Name:{2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
ChEMBL: CHEMBL5560556
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).