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- ChemComp-RR1: 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: RR1
NameName: 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

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Chemical information

Composition
Formula: C19H16N8O10S3 / Number of atoms: 56 / Formula weight: 612.573 / Formal charge: 0
Others

1i3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RR1 / Model coordinates PDB-ID: 1I3U
History
Create componentMar 7, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N
CACTVS 3.341Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N=Nc2c(cc3cc(cc(c3c2O)Nc4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1
OpenEye OEToolkits 1.5.0c1ccc(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

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03LOCFSBZWHQIILX-CYYJNZCTSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
OpenEye OEToolkits 1.5.05-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-sulfophenyl)diazenyl-naphthalene-2,7-disulfonic acid

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PDB entries

Showing all 1 items

PDB-1i3u:
THREE-DIMENSIONAL STRUCTURE OF A LLAMA VHH DOMAIN COMPLEXED WITH THE DYE RR1

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