BioLiP

PDB

BioLiP

PDB CCD ID:

NY9

Number of entries in BioLiP:

Chemical formula:

C23 H28 N4 O3

InChI:

InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)

InChIKey:

WLXNTQQMVXKPGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3

Name:

N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea

ChEMBL:

CHEMBL5203656

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).