SEQ2FUN

BioLiP

PDB CCD ID: H2V
Number of entries in BioLiP: 1
Chemical formula: C13 H26 N3 O8 P S
InChI: InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1
InChIKey: CGYKHWUDQZHKBD-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O
CACTVS 3.370CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CN
CACTVS 3.370CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate;
S-glycyl-4'-phosphopantetheine
ZINC: ZINC000098208980
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).