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- ChemComp-4TJ: 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TJ
NameName: 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- ...Name: 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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Chemical information

Composition
Formula: C50H66N8O12S2 / Number of atoms: 138 / Formula weight: 1035.235 / Formal charge: 0
Others

5bmf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BMF
History
Create componentMay 22, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / 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 12.01N1(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
CACTVS 3.385CC[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
OpenEye OEToolkits 1.9.2CC[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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SMILES CANONICAL

CACTVS 3.385CC[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
OpenEye OEToolkits 1.9.2CC[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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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03PHMVJTFYMDAUCS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(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
OpenEye OEToolkits 1.9.22-[5-[1-[6-[2-[2-[2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]butanoylamino]ethoxy]ethoxy]ethylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-6-sulfo-indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium-5-sulfonate

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PDB entries

Showing all 1 items

PDB-5bmf:
Crystal Structure of a Theophylline binding antibody Fab fragment

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