BioLiP

PDB

BioLiP

PDB CCD ID:

U2C

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N4 O3

InChI:

InChI=1S/C17H17ClN4O3/c1-10(16(23)22-24)7-15-13-8-11(18)4-5-14(13)20-17(21-15)19-9-12-3-2-6-25-12/h2-6,8,10,24H,7,9H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1

InChIKey:

KUFSBQCOICNILM-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385	C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
OpenEye OEToolkits 2.0.7	CC(Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385	C[C@H](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO

Name:

(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-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).