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BioLiP

PDB CCD ID: 2XD
Number of entries in BioLiP: 8
Chemical formula: C15 H15 N3 O2
InChI: InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
InChIKey: JCKBNTULKLTRHY-SOFGYWHQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1C(=O)C=CN2CCc3c[nH]nc3C2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)/C=C/N2CCc3c[nH]nc3C2)O
CACTVS 3.385Oc1ccccc1C(=O)/C=C/N2CCc3c[nH]nc3C2
ACDLabs 12.01O=C(c1ccccc1O)\C=C\N3CCc2cnnc2C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C=CN2CCc3c[nH]nc3C2)O
Name:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
ChEMBL: CHEMBL3817933
ZINC: ZINC000098208347
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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