Y7L

N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid

Created:	2023-01-10
Last modified:	2023-09-06

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2 entries where Y7L is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	10

2D diagram of Y7L

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Chemical Component Summary
Name	N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[5-[5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophen-2-yl]carbonylamino]pentanedioic acid
Formula	C₂₁ H₂₅ N₅ O₆ S
Molecular Weight	475.518
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3N=C(N)NC(=O)c32)s1
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C21H25N5O6S/c22-21-24-13-9-11-26(17(13)19(30)25-21)10-3-1-2-4-12-5-7-15(33-12)18(29)23-14(20(31)32)6-8-16(27)28/h5,7,9,11,14H,1-4,6,8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t14-/m0/s1
InChIKey	InChI	1.06	RQAHNHUMMCUWMX-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	138504521

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.