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BioLiP

PDB CCD ID: KLR
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O
InChI: InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKey: OUPPHPJHMDQSCE-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N
CACTVS 3.385CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N
ACDLabs 12.01CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1
CACTVS 3.385CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2
Name:(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide
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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