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BioLiP

PDB CCD ID: MMW
Number of entries in BioLiP: 2
Chemical formula: C17 H19 F3 N6 O
InChI: InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(F)(F)F
CACTVS 3.385N[CH]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F
CACTVS 3.385N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
Name:2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
ChEMBL: CHEMBL1835063
ZINC: ZINC000072125176
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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