Chemical Components in the PDB

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GHC : Summary

Code

GHC

One-letter code

E

Molecule name

N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(2-amino-6-ethyl-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-ethyl-4-oxo-3H-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H20 N4 O6 S2

Formal charge

0

Molecular weight

476.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)CC)cc3)CCC(=O)O
SMILES CACTVS 3.341 CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1

IUPAC InChI key

RSFXTHIRRXEJJD-NSHDSACASA-N
GHC

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

GLU

Defined at

2009-03-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned