BioLiP

PDB

BioLiP

PDB CCD ID:

W1F

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O4

InChI:

InChI=1S/C13H15N3O4/c1-20-10-6-7(14)2-3-8(10)12(18)15-9-4-5-11(17)16-13(9)19/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17,19)/t9-/m0/s1

InChIKey:

SLGDHJMSLPDYEO-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O
CACTVS 3.385	COc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N
OpenEye OEToolkits 2.0.7	COc1cc(ccc1C(=O)N[C@H]2CCC(=O)NC2=O)N

Name:

4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide

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).