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BioLiP

PDB CCD ID: 6YL
Number of entries in BioLiP: 1
Chemical formula: C21 H24 F N5 O2
InChI: InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1
InChIKey: CZKOZZRYDBLSRF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
OpenEye OEToolkits 2.0.5Cc1c(cn(n1)C)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3C(=O)N(C)C)F
OpenEye OEToolkits 2.0.5Cc1c(cn(n1)C)c2cc(c(nc2)N)OC(C)c3cc(ccc3C(=O)N(C)C)F
Name:2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
ChEMBL: CHEMBL3286810
ZINC: ZINC000169352667
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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