SEQ2FUN

BioLiP

PDB CCD ID: CA2
Number of entries in BioLiP: 13
Chemical formula: C16 H22 O6
InChI: InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
InChIKey: SCUFESRLGCQXRX-DCDXPUDHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1C[C](O)(C[CH](CCCOc2ccccc2)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C2(O)CC(O)C(O)C(CCCOc1ccccc1)C2
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O
Name:(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID;
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID
DrugBank: DB04656
ZINC: ZINC000012504452
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).