SEQ2FUN

BioLiP

PDB CCD ID: SKP
Number of entries in BioLiP: 2
Chemical formula: C10 H16 O14 P2
InChI: InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1
InChIKey: QUQKBSPZUVNKIF-JQCUSGDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O
CACTVS 3.341C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C(O)=O
Name:5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID;
5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
DrugBank: DB03116
ZINC: ZINC000016052263
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).