1YA

N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid

Created:	2013-08-01
Last modified:	2013-08-14

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4 entries where 1YA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	6

2D diagram of 1YA

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Chemical Component Summary
Name	N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl-methanoyl-amino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₃ N₇ O₇
Molecular Weight	473.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
SMILES	CACTVS	3.385	NC1=NC2=C(N[CH](CN2)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3=C(N2)C(=O)NC(=N3)N)C=O
Canonical SMILES	CACTVS	3.385	NC1=NC2=C(N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N)C=O
InChI	InChI	1.03	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13-/m0/s1
InChIKey	InChI	1.03	AUFGTPPARQZWDO-AAEUAGOBSA-N

Related Resource References

Resource Name	Reference
PubChem	135567422, 6602424

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