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BioLiP

PDB CCD ID: 1G9
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O3
InChI: InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
InChIKey: MFUNIDMQFPXVGU-XVKPBYJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)O
OpenEye OEToolkits 1.7.6C[C@H]1C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O
CACTVS 3.370C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
CACTVS 3.370C[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC1=O
ACDLabs 12.01O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
ZINC: ZINC000014444078
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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