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BioLiP

PDB CCD ID: UYG
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N3 O2
InChI: InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
InChIKey: WNWCQIPRIITCPM-KBPBESRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2cccc3c(CC1C(NC(C(=O)N1)C(C)C)=O)cnc23
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3
CACTVS 3.385CC(C)[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC1=O
CACTVS 3.385CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Name:(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
ZINC: ZINC000001698124
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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