BioLiP

PDB

BioLiP

PDB CCD ID:

RJH

Number of entries in BioLiP:

Chemical formula:

C21 H25 Cl N6 O4

InChI:

InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1

InChIKey:

IUORVTKNCDNHNC-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2ncc(c(n2n1)N3CCOC[C@@H]3COC)NC(=O)Nc4ccc(c(c4)Cl)OC
CACTVS 3.385	COC[C@H]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
CACTVS 3.385	COC[CH]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
OpenEye OEToolkits 2.0.7	Cc1cc2ncc(c(n2n1)N3CCOCC3COC)NC(=O)Nc4ccc(c(c4)Cl)OC

Name:

1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea

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).