2XB

N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid

Created:	2014-08-15
Last modified:	2014-10-15

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3 entries where 2XB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	16

2D diagram of 2XB

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Chemical Component Summary
Name	N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2-azanyl-4-oxidanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₁₉ H₁₉ N₅ O₆
Molecular Weight	413.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
SMILES	CACTVS	3.385	Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2n1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m0/s1
InChIKey	InChI	1.03	VDHBMZRBPMTLGE-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2426247
PubChem	11112422, 135427303
ChEMBL	CHEMBL2426247

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