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BioLiP

PDB CCD ID: 22K
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Br N7
InChI: InChI=1S/C16H20BrN7/c1-23-8-10(6-20-23)12-7-21-24-15(19)13(17)14(22-16(12)24)9-3-2-4-11(18)5-9/h6-9,11H,2-5,18-19H2,1H3/t9-,11+/m1/s1
InChIKey: CKLKHZYNDIKOOE-KOLCDFICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCC[CH](N)C4
OpenEye OEToolkits 1.7.0Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)C4CCCC(C4)N
OpenEye OEToolkits 1.7.0Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@@H]4CCC[C@@H](C4)N
CACTVS 3.370Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@@H]4CCC[C@H](N)C4
ACDLabs 12.01Brc1c(N)n3ncc(c3nc1C2CCCC(N)C2)c4cn(nc4)C
Name:5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
ZINC: ZINC000058638484
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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