WDG

1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

Created:	2020-10-16
Last modified:	2021-03-10

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1 entries where WDG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	5

2D diagram of WDG

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Chemical Component Summary
Name	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-[2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7~{H}-purin-8-yl]sulfanyl]ethyl]piperidine-4-carboxylic acid
Formula	C₁₅ H₂₁ N₅ O₄ S
Molecular Weight	367.423
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C
Canonical SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C
InChI	InChI	1.03	InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)
InChIKey	InChI	1.03	SRBZGKUKUDZIDS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804228

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