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BioLiP

PDB CCD ID: YXD
Number of entries in BioLiP: 1
Chemical formula: C23 H25 F3 N6 O2
InChI: InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKey: VNRCXZCFCYFZQN-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(F)F)N4CC[CH](C4)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)([C@H]1CCN(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4cnn(c4)C)O
CACTVS 3.385Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)O
ACDLabs 12.01Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)(C1CCN(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4cnn(c4)C)O
Name:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-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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