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- ChemComp-39S: N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39S
NameName: N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid

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BIRD information

TypePeptide-like / Unknown
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H37N9O12 / Number of atoms: 87 / Formula weight: 703.657 / Formal charge: 0
Others

4qqu

40Q

GGL

GGL

GLU

Type: peptide-like / PDB classification: ATOMP / Three letter code: 39S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QQU / Subcomponent: 40Q, GGL, GGL, GLU
History
Create componentJul 11, 2014
Other modificationJul 11, 2014
Other modificationSep 10, 2014
Other modificationJan 6, 2015
Modify subcomponent listJan 6, 2015
Initial releaseJan 14, 2015
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 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
CACTVS 3.385NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

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InChIKey

InChI 1.03RXWVHRYZTWZATH-XSLAGTTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4qqu:
Crystal structure of the cobalamin-independent methionine synthase enzyme in a closed conformation

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