BioLiP

PDB

BioLiP

PDB CCD ID:

5OI

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O

InChI:

InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1

InChIKey:

JYMYPMVQKKTROD-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco3
ACDLabs 12.01	CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
CACTVS 3.385	CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C)C
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco3
CACTVS 3.385	CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C

Name:

(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine

ChEMBL:

CHEMBL5208293

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).