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BioLiP

PDB CCD ID: A1IJL
Number of entries in BioLiP: 2
Chemical formula: C24 H21 F3 N6 O2
InChI: InChI=1S/C24H21F3N6O2/c1-31-10-9-19(29-31)20(13-34)28-23(35)14-3-8-21-17(11-14)18-12-32(2)30-22(18)33(21)16-6-4-15(5-7-16)24(25,26)27/h3-12,20,34H,13H2,1-2H3,(H,28,35)/t20-/m1/s1
InChIKey: OQLMDCHCWZTHBV-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2
OpenEye OEToolkits 2.0.7Cn1ccc(n1)[C@@H](CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C
OpenEye OEToolkits 2.0.7Cn1ccc(n1)C(CO)NC(=O)c2ccc3c(c2)c4cn(nc4n3c5ccc(cc5)C(F)(F)F)C
CACTVS 3.385Cn1ccc(n1)[CH](CO)NC(=O)c2ccc3n(c4ccc(cc4)C(F)(F)F)c5nn(C)cc5c3c2
Name:2-methyl-~{N}-[(1~{S})-1-(1-methylpyrazol-3-yl)-2-oxidanyl-ethyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-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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