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BioLiP

PDB CCD ID: A3J
Number of entries in BioLiP: 2
Chemical formula: C16 H17 F3 N4 O
InChI: InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1
InChIKey: PSWIJUOHBAWLCU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O
CACTVS 3.385CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F
ACDLabs 12.01N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
OpenEye OEToolkits 2.0.6CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O
CACTVS 3.385CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F
Name:2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
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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