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BioLiP

PDB CCD ID: XCV
Number of entries in BioLiP: 2
Chemical formula: C21 H19 F3 N6 O
InChI: InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1
InChIKey: POQZTSJDTKESSW-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F
ACDLabs 12.01c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F
Name:N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-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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