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- ChemComp-9Q0: 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Q0
NameName: 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol

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Chemical information

Composition
Formula: C25H30N5O11P / Number of atoms: 72 / Formula weight: 607.506 / Formal charge: 2
Others

6a3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Q0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A3T
History
Create componentJun 20, 2018
Initial releaseJun 19, 2019
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 12.01C4(c2c([n+](c1cc(c(cc1[n+]2C(c3ccccc3)(C(=O)N)O)C)C)CC(C(C(O)COP(O)(O)=O)O)O)NC(N4)=O)=O
CACTVS 3.385Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[C](O)(C(N)=O)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[n+](c3c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(c4ccccc4)(C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[C@@](O)(C(N)=O)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N)O

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InChI

InChI 1.03InChI=1S/C25H28N5O11P/c1-12-8-15-16(9-13(12)2)30(25(37,23(26)35)14-6-4-3-5-7-14)19-21(27-24(36)28-22(19)34)29(15)10-17(31)20(33)18(32)11-41-42(38,39)40/h3-9,17-18,20,31-33,37H,10-11H2,1-2H3,(H4-,26,28,34,35,36,38,39,40)/p+2/t17-,18+,20-,25-/m0/s1

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InChIKey

InChI 1.03RQJITHUTOAFSKP-NOEFBULQSA-P

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SYSTEMATIC NAME

ACDLabs 12.011-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6[(2~{R},3~{S},4~{S})-5-[5-[(1~{S})-2-azanyl-1-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridine-5,10-diium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6a3t:
The crystal structure of Mandelate oxidase R163L with 2-hydroxy-phenylacetamide

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