WYX

5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

Created:	2023-05-24
Last modified:	2024-06-05

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1 entries where WYX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

2D diagram of WYX

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Chemical Component Summary
Name	5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
Systematic Name (OpenEye OEToolkits)	5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula	C₂₁ H₂₄ N₈ O
Molecular Weight	404.468
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCNCC5)ncc13
SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCNCC5)ncc13
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C
InChI	InChI	1.06	InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKey	InChI	1.06	LKOFXMLMYKWELM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90431752
ChEMBL	CHEMBL5303523

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.