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- ChemComp-6IH: 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6IH
NameName: 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine

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Chemical information

Composition
Formula: C23H30N7O9S / Number of atoms: 70 / Formula weight: 580.591 / Formal charge: 1
Others

7p8m

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P8M
History
Create componentJul 28, 2021
Initial releaseNov 17, 2021
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

CACTVS 3.385COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COc1cc(c(cc1OC)[N+](=O)[O-])C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(C[S@@+](CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COc1cc(c(cc1OC)[N+](=O)[O-])C[S@@+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1

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InChIKey

InChI 1.03NCSAUAMMJYNZMS-PKJLSVNESA-O

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PDB entries

Showing all 1 items

PDB-7p8m:
Crystal structure of L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii in complex with DMNB-SAM (4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine)

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