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BioLiP

PDB CCD ID: YPW
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N5 O3
InChI: InChI=1S/C20H20FN5O3/c1-11(15-9-12(21)6-7-13(15)18(27)23-2)29-20-17(22)25-10-16(26-20)14-5-4-8-24-19(14)28-3/h4-11H,1-3H3,(H2,22,25)(H,23,27)/t11-/m1/s1
InChIKey: AMLQLZSHSQNJKQ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(c(C(=O)NC)cc1)C(Oc3nc(c2cccnc2OC)cnc3N)C
OpenEye OEToolkits 1.7.6C[C@H](c1cc(ccc1C(=O)NC)F)Oc2c(ncc(n2)c3cccnc3OC)N
OpenEye OEToolkits 1.7.6CC(c1cc(ccc1C(=O)NC)F)Oc2c(ncc(n2)c3cccnc3OC)N
CACTVS 3.385CNC(=O)c1ccc(F)cc1[CH](C)Oc2nc(cnc2N)c3cccnc3OC
CACTVS 3.385CNC(=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cccnc3OC
Name:2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide
ChEMBL: CHEMBL3286812
ZINC: ZINC000098209651
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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