BioLiP

PDB

BioLiP

PDB CCD ID:

FVK

Number of entries in BioLiP:

Chemical formula:

C16 H25 N3 O5

InChI:

InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1

InChIKey:

DXPOSRCHIDYWHW-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2
OpenEye OEToolkits 2.0.6	c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)O
OpenEye OEToolkits 2.0.6	c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)O
CACTVS 3.385	O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2

Name:

~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide

ZINC:

ZINC000001532365

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).