SEQ2FUN

BioLiP

PDB CCD ID: PAY
Number of entries in BioLiP: 2
Chemical formula: C12 H18 O8
InChI: InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
InChIKey: UEYGDIASMOPQFG-XLPZGREQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C@@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(C)CC(C(=O)O)CC(C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Name:OCTANE-1,3,5,7-TETRACARBOXYLIC ACID;
(3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
DrugBank: DB08368
ZINC: ZINC000016052584
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).