BioLiP

PDB

BioLiP

PDB CCD ID:

KEB

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O4

InChI:

InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1

InChIKey:

UCEYENNEMBTPOB-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O)C)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385	Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
CACTVS 3.385	Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O)C)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O

Name:

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

ChEMBL:

CHEMBL4449188

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).