BioLiP

PDB

BioLiP

PDB CCD ID:

D9B

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O4

InChI:

InChI=1S/C18H20N4O4/c1-20(2)8-9-22-14-10-13(5-6-15(14)26-18(22)25)19-17(24)12-4-7-16(23)21(3)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,24)

InChIKey:

RMQWPQCQFPMELT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)C=C3)cc12
OpenEye OEToolkits 2.0.6	CN1C=C(C=CC1=O)C(=O)Nc2ccc3c(c2)N(C(=O)O3)CCN(C)C

Name:

~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

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).