SEQ2FUN

BioLiP

PDB CCD ID: A1IJ9
Number of entries in BioLiP: 2
Chemical formula: C16 H14 N O5 P S
InChI: InChI=1S/C16H14NO5PS/c18-13-7-3-1-6-11(13)16(23(20,21)22)17-15(19)12-9-24-14-8-4-2-5-10(12)14/h1-9,16,18H,(H,17,19)(H2,20,21,22)/t16-/m0/s1
InChIKey: AIGFEXSDJRIIRW-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1[C@@H](NC(=O)c2csc3ccccc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)C(=O)N[C@H](c3ccccc3O)P(=O)(O)O
CACTVS 3.385Oc1ccccc1[CH](NC(=O)c2csc3ccccc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)C(=O)NC(c3ccccc3O)P(=O)(O)O
Name:[(S)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid;
((Benzo[b]thiophene-3-carboxamido)(2-hydroxyphenyl)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).