BioLiP

PDB

BioLiP

PDB CCD ID:

ZIF

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N4 O

InChI:

InChI=1S/C18H19ClN4O/c1-12-9-17(20-10-15-3-2-8-24-15)23-18(22-12)16(11-21-23)13-4-6-14(19)7-5-13/h4-7,9,11,15,20H,2-3,8,10H2,1H3/t15-/m1/s1

InChIKey:

OTWBEJZSLGHWCR-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)c1cnn2c(NCC3CCCO3)cc(C)nc21
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NCC4CCCO4
CACTVS 3.385	Cc1cc(NC[CH]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1
CACTVS 3.385	Cc1cc(NC[C@H]2CCCO2)n3ncc(c4ccc(Cl)cc4)c3n1
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NC[C@H]4CCCO4

Name:

(8R)-3-(4-chlorophenyl)-5-methyl-N-{[(2R)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

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).