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BioLiP

PDB CCD ID: X3M
Number of entries in BioLiP: 2
Chemical formula: C16 H22 O5
InChI: InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
InChIKey: QNFWRHKLBLSSPB-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)O
CACTVS 3.385CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O)O)(C(=O)O)O
CACTVS 3.385CC(C)(C)c1ccc(CC[C](O)(CC(O)=O)C(O)=O)cc1
Name:(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
ChEMBL: CHEMBL3769578
ZINC: ZINC000653701716
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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