BioLiP

PDB

BioLiP

PDB CCD ID:

W26

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3

InChI:

InChI=1S/C13H15N3O3/c1-7-6-8(14)2-3-9(7)12(18)15-10-4-5-11(17)16-13(10)19/h2-3,6,10H,4-5,14H2,1H3,(H,15,18)(H,16,17,19)/t10-/m0/s1

InChIKey:

BUTHFOQUICVORE-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1C(=O)N[C@H]2CCC(=O)NC2=O)N
CACTVS 3.385	Cc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N

Name:

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