SEQ2FUN

BioLiP

PDB CCD ID: A1A4C
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N2 O4 P
InChI: InChI=1S/C21H29N2O4P/c1-15-19(14-28(25,26)27)18-9-8-17(22-10-4-5-11-22)12-20(18)23(21(15)24)13-16-6-2-3-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,25,26,27)
InChIKey: BDTXVWMOHGBEPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)CP(=O)(O)O
ACDLabs 14.52O=P(O)(O)CC=1c2ccc(cc2N(CC2CCCC2)C(=O)C=1C)N1CCCC1
CACTVS 3.385CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4
Name:{[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-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).