BioLiP

PDB

BioLiP

PDB CCD ID:

22K

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCC[CH](N)C4
OpenEye OEToolkits 1.7.0	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)C4CCCC(C4)N
OpenEye OEToolkits 1.7.0	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@@H]4CCC[C@@H](C4)N
CACTVS 3.370	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@@H]4CCC[C@H](N)C4
ACDLabs 12.01	Brc1c(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, Lydia 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).