SEQ2FUN

BioLiP

PDB CCD ID: TXZ
Number of entries in BioLiP: 12
Chemical formula: C10 H20 N O7 P S
InChI: InChI=1S/C10H20NO7PS/c1-7(18-19(15,16)17)9(10(13)14)11-8(12)5-3-2-4-6-20/h7,9,20H,2-6H2,1H3,(H,11,12)(H,13,14)(H2,15,16,17)/t7-,9+/m1/s1
InChIKey: PRNNQVAYHYUTOD-APPZFPTMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCS)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCCCCS
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCS)OP(=O)(O)O
OpenEye OEToolkits 1.7.0CC(C(C(=O)O)NC(=O)CCCCCS)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCS)C(O)=O
Name:O-phosphono-N-(6-sulfanylhexanoyl)-L-threonine
ZINC: ZINC000013543083
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).