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- ChemComp-P5F: N-propargylglycine-modified flavin adenine dinucleotide -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: P5F
NameName: N-propargylglycine-modified flavin adenine dinucleotide

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Chemical information

Composition
Formula: C32H40N10O17P2 / Number of atoms: 101 / Formula weight: 898.664 / Formal charge: 0
Others

4nme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P5F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NME
History
Create componentNov 25, 2013
Initial releaseFeb 19, 2014
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 3.385Cc1cc2c(cc1C)n(C=CC=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 1.7.6CC1=CC2=[N](C3=C(C(=O)NC(=O)N3)[N](=C2C=C1C)C=CC=NCC(=O)O)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cc1C)n(\C=C\C=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 1.7.6CC1=CC2=[N](C3=C(C(=O)NC(=O)N3)[N](=C2C=C1C)C=CC=NCC(=O)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C32H40N10O17P2/c1-14-6-16-17(7-15(14)2)41(29-23(30(50)39-32(51)38-29)40(16)5-3-4-34-8-21(45)46)9-18(43)24(47)19(44)10-56-60(52,53)59-61(54,55)57-11-20-25(48)26(49)31(58-20)42-13-37-22-27(33)35-12-36-28(22)42/h3-7,12-13,18-20,24-26,31,43-44,47-49H,8-11H2,1-2H3,(H,45,46)(H,52,53)(H,54,55)(H2,33,35,36)(H2,38,39,50,51)/b5-3+,34-4?/t18-,19+,20+,24-,25+,26+,31+/m0/s1

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InChIKey

InChI 1.03IRSTVKNHNHEQIM-RDJFLKOLSA-N

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PDB entries

Showing all 4 items

PDB-4nme:
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine

PDB-4nmf:
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine and complexed with menadione bisulfite

PDB-5ur2:
Crystal structure of proline utilization A (PutA) from Bdellovibrio bacteriovorus inactivated by N-propargylglycine

PDB-9e5w:
Proline utilization A (PutA) from Sinorhizobium meliloti inactivated by N-propargylglycine

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