SEQ2FUN

BioLiP

PDB CCD ID: A1L44
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N O5 P
InChI: InChI=1S/C20H26NO5P/c1-16-9-11-17(12-10-16)6-5-15-21(23)20(22)14-13-19(27(24,25)26)18-7-3-2-4-8-18/h2-4,7-12,19,23H,5-6,13-15H2,1H3,(H2,24,25,26)/t19-/m0/s1
InChIKey: AUSLCTOGLASKDK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O
CACTVS 3.385Cc1ccc(CCCN(O)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O)cc1
CACTVS 3.385Cc1ccc(CCCN(O)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O)cc1
Name:[(1~{S})-4-[3-(4-methylphenyl)propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]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).