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- ChemComp-MHF: 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: MHF
NameName: 5,10-methenyl-6,7,8-trihydrofolic acid

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Chemical information

Composition
Formula: C20H23N7O6 / Number of atoms: 56 / Formula weight: 457.44 / Formal charge: 0
Others

1dnp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MHF / Model coordinates PDB-ID: 1DNP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O
CACTVS 3.341NC1=NC(=O)C2=C(NC[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O)N=C(N4)N

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N@]3C2)C(=O)N=C(N4)N

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InChI

InChI 1.03InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1

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InChIKey

InChI 1.03QYNUQALWYRSVHF-OLZOCXBDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(6aR)-3-amino-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(6aR,10S)-3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[3,4-f]pteridin-8-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 6 items

PDB-1dnp:
STRUCTURE OF DEOXYRIBODIPYRIMIDINE PHOTOLYASE

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Crystal Structure of cryptochrome 3 from Arabidopsis thaliana

PDB-2j4d:
Cryptochrome 3 from Arabidopsis thaliana

PDB-2vtb:
Structure of cryptochrome 3 - DNA complex

PDB-4u63:
Crystal structure of a bacterial class III photolyase from Agrobacterium tumefaciens at 1.67A resolution

PDB-6kii:
photolyase from Arthrospira platensis

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