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BioLiP

PDB CCD ID: YSI
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N8
InChI: InChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1
InChIKey: FEQOESZUGZISHK-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)C4CCCC4)cn1
CACTVS 3.385Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[CH](CC#N)C4CCCC4)cn1
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)C
ACDLabs 12.01Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1
Name:(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
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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