BioLiP

PDB

BioLiP

PDB CCD ID:

A1H44

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O4

InChI:

InChI=1S/C21H23N3O4/c1-21(2,3)13-9-7-12(8-10-13)18-23-17-14(19(27)24-18)5-4-6-15(17)22-20(28)16(26)11-25/h4-10,16,25-26H,11H2,1-3H3,(H,22,28)(H,23,24,27)/t16-/m1/s1

InChIKey:

QAJQCCUJEOCJCQ-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)C(CO)O)C(=O)N2
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)[C@@H](CO)O)C(=O)N2
CACTVS 3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[CH](O)CO)cccc3C(=O)N2
CACTVS 3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@H](O)CO)cccc3C(=O)N2

Name:

(2~{R})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)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).