Y6U

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

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

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2 entries where Y6U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	11

2D diagram of Y6U

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Chemical Component Summary
Name	N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[4-[3-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₁ H₂₃ N₅ O₆
Molecular Weight	441.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)CCCn1ccc2N=C(N)NC(=O)c21
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C21H23N5O6/c22-21-24-14-9-11-26(17(14)19(30)25-21)10-1-2-12-3-5-13(6-4-12)18(29)23-15(20(31)32)7-8-16(27)28/h3-6,9,11,15H,1-2,7-8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1
InChIKey	InChI	1.06	IBENGLXKAUDADJ-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	135434099, 10411029

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