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BioLiP

PDB CCD ID: WMA
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3 O2
InChI: InChI=1S/C15H17N3O2/c1-2-11-14(19)18-13(15(20)17-11)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16H,2,7H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1
InChIKey: BLROIZPIUOLTDB-AAEUAGOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
OpenEye OEToolkits 2.0.7CC[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3
OpenEye OEToolkits 2.0.7CCC1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3
ACDLabs 12.01n2c3ccccc3c(CC1C(NC(C(=O)N1)CC)=O)c2
CACTVS 3.385CC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC1=O
Name:(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione
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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