BioLiP

PDB

BioLiP

PDB CCD ID:

EZ2

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O2

InChI:

InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1

InChIKey:

CXFUNVLSNZEBDZ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3
OpenEye OEToolkits 2.0.6	C[C@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3
CACTVS 3.385	C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
CACTVS 3.385	C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4

Name:

~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide

ZINC:

ZINC000007986187

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).