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BioLiP

PDB CCD ID: C93
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N O5
InChI: InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
InChIKey: WHCKCCDPUOWOSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
CACTVS 3.385OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O
Name:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid;
3-(4-hydroxypiperidine-1-yl) phthalic acid
ChEMBL: CHEMBL2420945
ZINC: ZINC000096911041
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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