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BioLiP Library

PDB CCD ID: 96I
Number of entries in BioLiP: 0
Chemical formula: C22 H25 N7 O
InChI: InChI=1S/C22H25N7O/c1-2-16-17(12-23)21(27-19(20(26)30)14-6-4-3-5-7-14)28-22(18(16)13-24)29-10-8-15(25)9-11-29/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,30)(H,27,28)/t19-/m1/s1
InChIKey: KTLVWLAGCPGLOU-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3ccccc3)C(=O)N)C#N
CACTVS 3.385CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O)N)C#N
ACDLabs 12.01NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)c1ccccc1
CACTVS 3.385CCc1c(C#N)c(N[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Name:(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
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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