BioLiP

PDB

BioLiP

PDB CCD ID:

KEQ

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O4

InChI:

InChI=1S/C19H20N2O4/c1-25-15-8-4-13(5-9-15)11-17-19(24)20-16(18(23)21-17)10-12-2-6-14(22)7-3-12/h2-9,16-17,22H,10-11H2,1H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1

InChIKey:

SXIBGFQFSYRUSU-IRXDYDNUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385	COc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1

Name:

(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

ChEMBL:

CHEMBL4447064

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).