A0W

2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid

Created:	2017-08-09
Last modified:	2017-10-18

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1 entries where A0W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	0

2D diagram of A0W

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Chemical Component Summary
Name	2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
Formula	C₁₉ H₂₇ N₃ O₆
Molecular Weight	393.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
SMILES	OpenEye OEToolkits	2.0.6	C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)
InChIKey	InChI	1.03	NVTKJBXOBFRPLQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4163812
PubChem	24831508
ChEMBL	CHEMBL4163812

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.