BioLiP

PDB

BioLiP

PDB CCD ID:

6KO

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O3

InChI:

InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1

InChIKey:

QRTGQCHFTKWKOO-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34
OpenEye OEToolkits 2.0.4	COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4
CACTVS 3.385	COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34
OpenEye OEToolkits 2.0.4	COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4
ACDLabs 12.01	c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4

Name:

[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate

ZINC:

ZINC000584904823

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).