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- ChemComp-MJ7: 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJ7
NameName: 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine

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Chemical information

Composition
Formula: C27H31ClN6O3S / Number of atoms: 69 / Formula weight: 555.091 / Formal charge: 0
Others

6ogn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OGN
History
Create componentApr 4, 2019
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1

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InChIKey

InChI 1.03UDFJXRJYAZANFF-VBHAUSMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[4-[[3-(4-chlorophenyl)phenyl]methylamino]butylsulfanylmethyl]oxolane-3,4-diol

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PDB entries

Showing all 3 items

PDB-6ogn:
Crystal structure of mouse protein arginine methyltransferase 7 in complex with SGC8158 chemical probe

PDB-7rfn:
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158

PDB-8frk:
Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SGC8158

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