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BioLiP Library

PDB CCD ID: K8I
Number of entries in BioLiP: 4
Chemical formula: C21 H21 F3 N4 O2
InChI: InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O
CACTVS 3.385CN(C(=O)[C@@H]1[C@H](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O
Name:(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL5206992
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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