BioLiP

PDB

BioLiP

PDB CCD ID:

7IL

Number of entries in BioLiP:

Chemical formula:

C25 H31 N5 O2

InChI:

InChI=1S/C25H31N5O2/c1-24(2,3)18-9-11-19(12-10-18)30(23(32)20-15-27-16-28-20)21(17-8-7-13-26-14-17)22(31)29-25(4,5)6/h7-16,21H,1-6H3,(H,27,28)(H,29,31)/t21-/m1/s1

InChIKey:

AJXIAISTEXNTHM-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3cnc[nH]3
CACTVS 3.385	CC(C)(C)NC(=O)[C@H](N(c1ccc(cc1)C(C)(C)C)C(=O)c2[nH]cnc2)c3cccnc3
CACTVS 3.385	CC(C)(C)NC(=O)[CH](N(c1ccc(cc1)C(C)(C)C)C(=O)c2[nH]cnc2)c3cccnc3
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3cnc[nH]3

Name:

N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide;
N-[(1R)-2-(Tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide

ChEMBL:

CHEMBL3605601

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).