BioLiP

PDB

BioLiP

PDB CCD ID:

7Y1

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 O

InChI:

InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3

InChIKey:

YAJLDHWTJDUIRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
OpenEye OEToolkits 2.0.6	CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C
CACTVS 3.385	CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4

Name:

3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine

ChEMBL:

CHEMBL4085594

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).