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BioLiP

PDB CCD ID: XC7
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F3 N6 O
InChI: InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1
InChIKey: JUBPRXDFKLPILK-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
ACDLabs 12.01c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C
CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
Name:3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
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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