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4TJ : Summary
Code ![](/pdbe/static/images/help.png)
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4TJ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C50 H66 N8 O12 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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1035.235 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O)CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)=C\C=C\C=C\C4=[N+](c5ccc(cc5C4(C)C)S(=O)([O-])=O)CC)=O)n6)=O)C |
SMILES
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CACTVS |
3.385 |
CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PHMVJTFYMDAUCS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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138 (72 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-05-22
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Last modified at ![](/pdbe/static/images/help.png)
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2015-07-24
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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