RR1

5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID

Created:	2001-03-07
Last modified:	2021-03-01

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1 entries where RR1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	23

2D diagram of RR1

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Chemical Component Summary
Name	5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
Synonyms	REACTIVE RED 1 DYE
Systematic Name (OpenEye OEToolkits)	5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-sulfophenyl)diazenyl-naphthalene-2,7-disulfonic acid
Formula	C₁₉ H₁₆ N₈ O₁₀ S₃
Molecular Weight	612.573
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N
SMILES	CACTVS	3.341	Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)N=Nc2c(cc3cc(cc(c3c2O)Nc4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.341	Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)/N=N/c2c(cc3cc(cc(c3c2O)Nc4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
InChIKey	InChI	1.03	LOCFSBZWHQIILX-CYYJNZCTSA-N

Drug Info: DrugBank

DrugBank ID	DB03474
Name	Reactive Red 1 Dye
Groups	experimental
Synonyms	Reactive Red 1 Dye

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.