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BioLiP

PDB CCD ID: G9B
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N9 O
InChI: InChI=1S/C29H31N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h4-10,15-18,21H,3,11-14H2,1-2H3,(H2,30,31)(H,33,39)
InChIKey: KKUKNIKTWVWHBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4nc(cnc4N)c5cnn(c5)C6CCN(C)CC6
OpenEye OEToolkits 1.7.6CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4c(ncc(n4)c5cnn(c5)C6CCN(CC6)C)N
ACDLabs 12.01O=C(Nc1cccc(c1)n2c6ccccc6nc2c5nc(c3cn(nc3)C4CCN(C)CC4)cnc5N)CC
Name:N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide
ZINC: ZINC000263620649
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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