1YJ

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

Created:	2013-08-05
Last modified:	2013-08-14

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5 entries where 1YJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	6

2D diagram of 1YJ

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Chemical Component Summary
Name	N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[[(6R)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid
Formula	C₁₉ H₂₃ N₇ O₆
Molecular Weight	445.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
SMILES	CACTVS	3.385	NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
Canonical SMILES	CACTVS	3.385	NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N
InChI	InChI	1.03	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1
InChIKey	InChI	1.03	MSTNYGQPCMXVAQ-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	9826590, 135415876
ChEMBL	CHEMBL2074655

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