SEQ2FUN

BioLiP

PDB CCD ID: UP0
Number of entries in BioLiP: 1
Chemical formula: C16 H22 O7
InChI: InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-,13-10-/t9-,11+,14+/m1/s1
InChIKey: YFQGJJCDYCWLSI-KRKAZGBPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H]/1[C@H](O)C(=O)C[C@H](O)\C(CC(=C/1C(O)=O)/C(O)=O)=C/C
OpenEye OEToolkits 2.0.7CCCC1C(C(=O)CC(C(=CC)CC(=C1C(=O)O)C(=O)O)O)O
OpenEye OEToolkits 2.0.7CCC[C@H]/1[C@@H](C(=O)C[C@@H](/C(=C\C)/C/C(=C1/C(=O)O)/C(=O)O)O)O
CACTVS 3.385CCC[CH]1[CH](O)C(=O)C[CH](O)C(CC(=C1C(O)=O)C(O)=O)=CC
Name:(1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid
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).