BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKF

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O5

InChI:

InChI=1S/C21H26N2O5/c1-27-19-8-4-17(5-9-19)20(25)15-23(14-16-2-6-18(24)7-3-16)21(26)22-10-12-28-13-11-22/h2-9,20,24-25H,10-15H2,1H3/t20-/m0/s1

InChIKey:

OEFSOVWTCFVAQA-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[CH](O)CN(Cc2ccc(O)cc2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(CN(Cc2ccc(cc2)O)C(=O)N3CCOCC3)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)[C@H](CN(Cc2ccc(cc2)O)C(=O)N3CCOCC3)O
CACTVS 3.385	COc1ccc(cc1)[C@@H](O)CN(Cc2ccc(O)cc2)C(=O)N3CCOCC3

Name:

~{N}-[(4-hydroxyphenyl)methyl]-~{N}-[(2~{R})-2-(4-methoxyphenyl)-2-oxidanyl-ethyl]morpholine-4-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).