BioLiP

PDB

BioLiP

PDB CCD ID:

KEW

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O4

InChI:

InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1

InChIKey:

DPXFBAHRLYLKSZ-GJZGRUSLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3)NC2=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Cl)O)O
CACTVS 3.385	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Cl)O)O

Name:

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

ChEMBL:

CHEMBL4545848

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).