BioLiP

PDB

BioLiP

PDB CCD ID:

38W

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 O

InChI:

InChI=1S/C21H22N6O/c1-21(2,3)25-20-27-26-19(28-20)13-6-7-17-14(10-13)15(11-23-17)18-22-9-8-16(24-18)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,27)

InChIKey:

BQKBRLMFCCUJQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5
ACDLabs 12.01	n1nc(oc1c5ccc4ncc(c2nc(ccn2)C3CC3)c4c5)NC(C)(C)C
CACTVS 3.385	CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2

Name:

N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

ChEMBL:

CHEMBL3969942

ZINC:

ZINC000145434827

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).