5CI

8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine

Created:	2012-01-06
Last modified:	2012-01-06

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1 entries where 5CI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	10

2D diagram of 5CI

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Chemical Component Summary
Name	8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	3-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]-3-oxidanyl-pentanedioic acid
Formula	C₁₆ H₁₉ Br N₆ O₉
Molecular Weight	519.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
SMILES	CACTVS	3.370	Nc1ncnc2n([CH]3O[CH](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[CH](O)[CH]3O)c(Br)nc12
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
InChIKey	InChI	1.03	QQTQAKWRRPPHOE-MSTPSEHLSA-N

Related Resource References

Resource Name	Reference
PubChem	56835777

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.