BioLiP

PDB

BioLiP

PDB CCD ID:

UHS

Number of entries in BioLiP:

Chemical formula:

C21 H30 N4 O3

InChI:

InChI=1S/C21H30N4O3/c1-8-17(26)25(16-12-15(28-24-16)20(2,3)4)18(14-10-9-11-22-13-14)19(27)23-21(5,6)7/h9-13,18H,8H2,1-7H3,(H,23,27)/t18-/m1/s1

InChIKey:

BFKJCDNTNNMOGO-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C
CACTVS 3.385	CCC(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cc(on1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C
ACDLabs 12.01	N(C(C)(C)C)C(=O)C(N(c1noc(C(C)(C)C)c1)C(=O)CC)c2cnccc2
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cc(on1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C

Name:

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide

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).