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BioLiP

PDB CCD ID: OUC
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O4
InChI: InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1
InChIKey: QLYLWUHZTOECNX-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)C)O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C)O
CACTVS 3.385Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
CACTVS 3.385Cc1cc(O)cc(C)c1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O
Name:(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
ChEMBL: CHEMBL4437078
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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