BioLiP

PDB

BioLiP

PDB CCD ID:

CW5

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl2 N7 O3

InChI:

InChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1

InChIKey:

OJTGJRAKRGEDPI-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC
CACTVS 3.385	CO[CH](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
CACTVS 3.385	CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4CCCC4
OpenEye OEToolkits 2.0.6	CC(c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC4)Cl)OC

Name:

1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea

ChEMBL:

CHEMBL5078790

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).