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BioLiP

PDB CCD ID: OFF
Number of entries in BioLiP: 1
Chemical formula: C23 H20 O10
InChI: InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
InChIKey: VJLMRHSHSNLOGC-NOPZTHQXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O
CACTVS 3.341OC(=O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C(O)=O
CACTVS 3.341OC(=O)C[CH](OC(=O)C=Cc1ccc(O)cc1)[CH](OC(=O)C=Cc2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CC(=O)OC(CC(=O)O)C(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O)\C=C\c2ccc(cc2)O)O
Name:2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID;
2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID
ChEMBL: CHEMBL1234956
DrugBank: DB08322
ZINC: ZINC000013339564
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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