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BioLiP

PDB CCD ID: 34H
Number of entries in BioLiP: 4
Chemical formula: C9 H10 O4
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
InChIKey: JVGVDSSUAVXRDY-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.6.1c1cc(ccc1C[C@H](C(=O)O)O)O
CACTVS 3.352O[C@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(C(=O)O)O)O
CACTVS 3.352O[CH](Cc1ccc(O)cc1)C(O)=O
Name:(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
ZINC: ZINC000000402938
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).
  • 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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