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BioLiP

PDB CCD ID: UYM
Number of entries in BioLiP: 2
Chemical formula: C22 H20 N4 O2
InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKey: DNHODRZUCGXYKU-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5
ACDLabs 12.01n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5
CACTVS 3.385O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45
CACTVS 3.385O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]1Cc4c[nH]c5ccccc45
Name:(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
ChEMBL: CHEMBL191011
ZINC: ZINC000004073922
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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