SEQ2FUN

BioLiP

PDB CCD ID: A1A7S
Number of entries in BioLiP: 0
Chemical formula: C18 H27 N2 O9 P S
InChI: InChI=1S/C18H27N2O9PS/c1-18(2,11-29-30(26,27)28)15(23)16(24)20-8-7-14(22)19-9-10-31-17(25)12-5-3-4-6-13(12)21/h3-6,15,21,23H,7-11H2,1-2H3,(H,19,22)(H,20,24)(H2,26,27,28)/t15-/m0/s1
InChIKey: YRBIVPNDRWEBFM-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O
OpenEye OEToolkits 3.1.0.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O
Name:S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
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).