BioLiP

PDB

BioLiP

PDB CCD ID:

ZP0

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O5

InChI:

InChI=1S/C19H27N3O5/c1-19(2)13-26-16(12-27-19)11-20-18(25)22-8-6-21(7-9-22)17(24)14-4-3-5-15(23)10-14/h3-5,10,16,23H,6-9,11-13H2,1-2H3,(H,20,25)/t16-/m0/s1

InChIKey:

ZRUCPOGUOWXAIC-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CO[C@@H](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
CACTVS 3.385	CC1(C)CO[CH](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
OpenEye OEToolkits 2.0.7	CC1(COC(CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C
ACDLabs 12.01	Oc1cccc(c1)C(=O)N1CCN(CC1)C(=O)NCC1OCC(C)(C)OC1
OpenEye OEToolkits 2.0.7	CC1(CO[C@H](CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C

Name:

N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-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).