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- ChemComp-3YF: (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YF
NameName: (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid

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Chemical information

Composition
Formula: C19H21N5O6S / Number of atoms: 52 / Formula weight: 447.465 / Formal charge: 0
Others

4zz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZZ1
History
Create componentDec 10, 2014
Modify nameJun 9, 2015
Initial releaseDec 16, 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 12.01N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O
CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1

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InChIKey

InChI 1.03UNSSSMUKJOLMJV-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({4-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[4-[3-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4zz1:
HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({4-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-2-CARBONYL}-AMINO)-PENTANEDIOIC ACID

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