BioLiP

PDB

BioLiP

PDB CCD ID:

KE2

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O4

InChI:

InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1

InChIKey:

YBIHVNADQSTKMY-HOTGVXAUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385	Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O

Name:

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

ChEMBL:

CHEMBL4475712

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).