UYM

(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione

Created:	2020-06-05
Last modified:	2021-06-09

Find Related PDB Entry
4 entries where UYM is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	20

2D diagram of UYM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3,6-bis(1~{H}-indol-3-ylmethyl)piperazine-2,5-dione
Formula	C₂₂ H₂₀ N₄ O₂
Molecular Weight	372.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
SMILES	CACTVS	3.385	O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]1Cc4c[nH]c5ccccc45
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5
Canonical SMILES	CACTVS	3.385	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5
InChI	InChI	1.03	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	InChI	1.03	DNHODRZUCGXYKU-PMACEKPBSA-N

Related Resource References

Resource Name	Reference
PubChem	7091706
ChEMBL	CHEMBL191011
CCDC/CSD	COBXIA

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.