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BioLiP

PDB CCD ID: 6F2
Number of entries in BioLiP: 1
Chemical formula: C27 H28 Cl N9 O
InChI: InChI=1S/C27H28ClN9O/c1-17-21(16-35(3)33-17)25-31-24-23(22(28)13-29-26(24)32-25)20-12-30-37(15-20)14-18-5-4-6-19(11-18)27(38)36-9-7-34(2)8-10-36/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,29,31,32)
InChIKey: MBQJFWXFLPQAID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C
CACTVS 3.385CN1CCN(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[nH]c(nc45)c6cn(C)nc6C)c2
Name:[3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
ZINC: ZINC000263620735
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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