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BioLiP

PDB CCD ID: 1ED
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O3
InChI: InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
InChIKey: GRWVBLRIPRGGPD-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
ACDLabs 12.01O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccccc3)NC2=O)cc1
CACTVS 3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
Name:(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
ChEMBL: CHEMBL191426
ZINC: ZINC000013376427
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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