SEQ2FUN

BioLiP

PDB CCD ID: A1A4D
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N O4 P
InChI: InChI=1S/C14H16NO4P/c1-15-13-6-10(9-2-3-9)4-5-12(13)11(7-14(15)16)8-20(17,18)19/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKey: KKZDZTLAWBKPDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)C3CC3
ACDLabs 14.52O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)C1CC1
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)C3CC3
Name:[(7-cyclopropyl-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
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).