229

7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE

Created:	2007-03-14
Last modified:	2011-06-04

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1 entries where 229 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	0

2D diagram of 229

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Chemical Component Summary
Name	7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
Systematic Name (OpenEye OEToolkits)	7-[[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one
Formula	C₁₁ H₁₆ N₄ O₄
Molecular Weight	268.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO
SMILES	CACTVS	3.341	OC[CH](O)[CH](CO)NCc1c[nH]c2C(=O)NC=Nc12
SMILES	OpenEye OEToolkits	1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)CNC(CO)C(CO)O
Canonical SMILES	CACTVS	3.341	OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(=O)NC=Nc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CO)[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1
InChIKey	InChI	1.03	CGYSFECPLYEOMH-HTQZYQBOSA-N

Related Resource References

Resource Name	Reference
PubChem	16724046, 135566506
ChEMBL	CHEMBL475537

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.