ICR

(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID

Created:	2006-02-09
Last modified:	2011-06-04

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1 entries where ICR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	5
Bond Count	37
Aromatic Bond Count	0

2D diagram of ICR

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Chemical Component Summary
Name	(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-imino-4H-imidazole-4-carboxylic acid
Formula	C₉ H₁₄ N₃ O₉ P
Molecular Weight	339.196
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1N=CN(C1=[N@H])C2OC(C(O)C2O)COP(=O)(O)O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=N[CH](C(O)=O)C2=N
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)C2=N
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-6,8,10,13-14H,1H2,(H,15,16)(H2,17,18,19)/b10-7-/t3-,4-,5-,6-,8-/m1/s1
InChIKey	InChI	1.03	WYRPDIVLQIXBHB-IUONDULESA-N

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.