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BioLiP

PDB CCD ID: PQB
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F N3 O4
InChI: InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc3ccc(n1ncc(c1N)C(=O)c2cccc(OCC(O)CO)c2)cc3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
CACTVS 3.341Nc1n(ncc1C(=O)c2cccc(OC[CH](O)CO)c2)c3ccc(F)cc3
CACTVS 3.341Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC[C@H](CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
Name:[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
ChEMBL: CHEMBL203567
DrugBank: DB08424
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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