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BioLiP

PDB CCD ID: XE7
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F3 N6 O2
InChI: InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1
InChIKey: YOVYZOJIMZERTC-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F
CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
ACDLabs 12.01c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
Name:3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-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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