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- ChemComp-V9V: N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatet... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9V
NameName: N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C19H20N4O6S2 / Number of atoms: 51 / Formula weight: 464.515 / Formal charge: 0
Others

7jg4

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9V / Model coordinates PDB-ID: 7JG4
History
Create componentJul 21, 2020
Modify aromatic flagJul 21, 2020
Initial releaseMar 31, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O)C(=O)O)=O)s3)N)=O
CACTVS 3.385NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1

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InChIKey

InChI 1.03VCNJYHGDMDELAI-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[5-[3-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-7jg4:
Human GAR transformylase in complex with GAR substrate and AGF131 inhibitor

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