SEQ2FUN

BioLiP

PDB CCD ID: A1A14
Number of entries in BioLiP: 5
Chemical formula: C17 H21 Br N O4 P
InChI: InChI=1S/C17H21BrNO4P/c1-11-15(10-24(21,22)23)14-7-6-13(18)8-16(14)19(17(11)20)9-12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H2,21,22,23)
InChIKey: NQLOLOZBNRHGEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)Br)CP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CC=1c2ccc(Br)cc2N(CC2CCCC2)C(=O)C=1C
CACTVS 3.385CC1=C(C[P](O)(O)=O)c2ccc(Br)cc2N(CC3CCCC3)C1=O
Name:{[7-bromo-1-(cyclopentylmethyl)-3-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).