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BioLiP

PDB CCD ID: XCD
Number of entries in BioLiP: 4
Chemical formula: C21 H19 F3 N4 O2
InChI: InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1
InChIKey: KJKYDILZECXCBA-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C
OpenEye OEToolkits 2.0.7Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C
CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4
ACDLabs 12.01Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4
Name:3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-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)(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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