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BioLiP

PDB CCD ID: KEQ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385COc1ccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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