WY4

7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID

Created:	2003-03-05
Last modified:	2024-09-27

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2 entries where WY4 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	5

2D diagram of WY4

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Chemical Component Summary
Name	7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(7R)-7-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methanoyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid
Formula	C₁₃ H₁₃ N₃ O₄ S
Molecular Weight	307.325
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3
SMILES	CACTVS	3.341	OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
SMILES	OpenEye OEToolkits	1.5.0	c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O)O)C=O
Canonical SMILES	CACTVS	3.341	OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O
InChI	InChI	1.03	InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1
InChIKey	InChI	1.03	CTKODGPKPNVQNS-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	5289574

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.