BioLiP

PDB

BioLiP

PDB CCD ID:

LO8

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O2

InChI:

InChI=1S/C16H23N3O2/c1-16(12-19(8-7-18-16)14-10-21-11-14)15(20)17-9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3,(H,17,20)/t16-/m0/s1

InChIKey:

IRKRQLZUELHGGZ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
CACTVS 3.385	C[C]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3

Name:

(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-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).