SEQ2FUN

BioLiP

PDB CCD ID: 1R3
Number of entries in BioLiP: 6
Chemical formula: C21 H45 N2 O9 P S
InChI: InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1
InChIKey: ZGCXUZRDGZYOOW-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)(O)O
OpenEye OEToolkits 1.7.6CCCCCCCCCS(CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)(O)O
ACDLabs 12.01O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.370CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Name:N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ZINC: ZINC000103522307
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).