BioLiP

PDB

BioLiP

PDB CCD ID:

E88

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O2

InChI:

InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1

InChIKey:

SBAJWMCMBZQORT-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN
CACTVS 3.385	CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)C(C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN
CACTVS 3.385	CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O

Name:

(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid

ChEMBL:

CHEMBL4169870

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).