SEQ2FUN

BioLiP

PDB CCD ID: SHW
Number of entries in BioLiP: 1
Chemical formula: C19 H37 N2 O9 P S
InChI: InChI=1S/C19H37N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h14,17,22,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t14-,17-/m1/s1
InChIKey: FOTLWMVULALMIY-RHSMWYFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.352CCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.352CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 11.02O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCC
OpenEye OEToolkits 1.7.0CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
Name:S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate
ZINC: ZINC000058661075
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).