BioLiP

PDB

BioLiP

PDB CCD ID:

TTJ

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3

InChI:

InChI=1S/C16H19N3O3/c1-10-5-11(2)7-12(6-10)13-8-15(19-18-13)17-16(20)14-9-21-3-4-22-14/h5-8,14H,3-4,9H2,1-2H3,(H2,17,18,19,20)/t14-/m1/s1

InChIKey:

IFBWFTQSSMRHQI-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)C3COCCO3)C
ACDLabs 12.01	C1OCCOC1C(=O)Nc2cc(nn2)c3cc(C)cc(c3)C
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3)C
CACTVS 3.385	Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[CH]3COCCO3
CACTVS 3.385	Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3

Name:

(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide

ZINC:

ZINC000069416059

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).