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BioLiP

PDB CCD ID: 1QG
Number of entries in BioLiP: 4
Chemical formula: C19 H19 F N4 O
InChI: InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
InChIKey: ZVSNVLKUNCNJEG-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)C4COCCN4
ACDLabs 12.01Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
OpenEye OEToolkits 1.7.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)[C@H]4COCCN4
CACTVS 3.370Cn1cc(c2ccnc(c2)[CH]3COCCN3)c(n1)c4ccc(F)cc4
Name:(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
ZINC: ZINC000095921279
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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