BioLiP

PDB

BioLiP

PDB CCD ID:

RR6

Number of entries in BioLiP:

Chemical formula:

C35 H25 N9 O22 S6

InChI:

InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+

InChIKey:

PJONDRDKCIFXDA-CHQNLTHESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7
OpenEye OEToolkits 1.5.0	c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)/N=N/c7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
CACTVS 3.341	Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O)c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O

Name:

3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID;
AZO-DYE RR6 HAPTEN

DrugBank:

DB03853