SEQ2FUN

BioLiP

PDB CCD ID: 4KY
Number of entries in BioLiP: 0
Chemical formula: C15 H25 N O4
InChI: InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1
InChIKey: AGAQQODVIZZKQQ-KGLIPLIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)N1CC(CC1C(=O)O)OCCCCCCC=C
CACTVS 3.385CC(=O)N1C[C@@H](C[C@H]1C(O)=O)OCCCCCCC=C
ACDLabs 12.01C(=C)\CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O
OpenEye OEToolkits 1.9.2CC(=O)N1C[C@@H](C[C@H]1C(=O)O)OCCCCCCC=C
CACTVS 3.385CC(=O)N1C[CH](C[CH]1C(O)=O)OCCCCCCC=C
Name:(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
ZINC: ZINC000263620233

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).