ChemComp-V97: N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)but...

Basic information

• Entry: Database: PDB chemical components / ID: V97
• Name: Name: N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid

Chemical information

Composition

Formula: C₂₀H₂₂N₄O₆S₂ / Number of atoms: 54 / Formula weight: 478.542 / Formal charge: 0

Others

7jg0

Type: non-polymer / PDB classification: HETAIN / One letter code: E / Three letter code: V97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JG0

History

Create component	Jul 20, 2020
Initial release	Mar 31, 2021

• External links: UniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O)C(O)=O)s1)cc2C(NC(=N3)N)=O
• CACTVS 3.385: NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
• OpenEye OEToolkits 2.0.7: c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
• OpenEye OEToolkits 2.0.7: c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1

InChIKey

• InChI 1.03: IFTGJDSAOAUHRL-ZDUSSCGKSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-7jg0:
Human GAR transformylase in complex with GAR substrate and AGF102 inhibitor