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- ChemComp-G71: N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G71
NameName: N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C20H23N5O6S / Number of atoms: 55 / Formula weight: 461.492 / Formal charge: 0
Others

4zyv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYV
History
Create componentJun 4, 2014
Modify descriptorSep 5, 2014
Modify nameJun 4, 2015
Initial releaseApr 20, 2016
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 12.01N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O)cc1)cc3C(N=C2N)=O
CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1

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InChIKey

InChI 1.03ADFLVKAWSSGDBU-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[5-[4-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4zyv:
Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF71)

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