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BioLiP

PDB CCD ID: WKC
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N8 O2
InChI: InChI=1S/C25H34N8O2/c1-31-13-14-33(25(31)35)20-3-2-12-32(16-20)21-15-28-22(23(26)34)24(30-21)29-19-6-4-17(5-7-19)18-8-10-27-11-9-18/h4-7,15,18,20,27H,2-3,8-14,16H2,1H3,(H2,26,34)(H,29,30)/t20-/m1/s1
InChIKey: JCGXVYWABUYORV-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCC(C1)N1CCN(C)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)C2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N
CACTVS 3.385CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)[C@@H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N
CACTVS 3.385CN1CCN([C@@H]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
Name:5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-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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