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BioLiP

PDB CCD ID: TKM
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N2 O3
InChI: InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)
InChIKey: CXJSIUBTTAXWQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccnn1C1CCOCC1
OpenEye OEToolkits 2.0.7c1cnn(c1C(=O)O)C2CCOCC2
CACTVS 3.385OC(=O)c1ccnn1C2CCOCC2
Name:1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
ZINC: ZINC000221435259
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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