ChemComp-GHW: N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-...

Basic information

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

Chemical information

Composition

Formula: C₁₉H₁₈N₄O₆S₂ / Number of atoms: 49 / Formula weight: 462.499 / Formal charge: 0

Others

3ghw

GLU

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: GHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GHW / Parent comp.: GLU

History

Create component	Mar 5, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 10.04: O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)C)cc3)CCC(=O)O
• CACTVS 3.341: Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.341: Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1

InChIKey

• InChI 1.03: XZCPGLYOPFIZBL-NSHDSACASA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
• OpenEye OEToolkits 1.5.0: (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid

PDB entries

Showing all 2 items

PDB-3ghw:
Human dihydrofolate reductase inhibitor complex

PDB-3gi2:
Human dihydrofolate reductase Q35K mutant inhibitor complex