Chemical Components in the PDB

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4HF : Summary

Code

4HF

One-letter code

X

Molecule name

N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID

Synonyms

6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID
LY309887

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5-{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}thiophen-2-yl)carbonyl]-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[5-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[6,5-d]pyrimidin-6-yl]ethyl]thiophen-2-yl]carbonylamino]pentanedioic acid

Formula

C19 H23 N5 O6 S

Formal charge

0

Molecular weight

449.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1sc(cc1)CCC3CNC=2N=C(N)NC(=O)C=2C3)CCC(=O)O
SMILES CACTVS 3.341 NC1=NC2=C(C[CH](CCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1CCC2CC3=C(NC2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 NC1=NC2=C(C[C@@H](CCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1CC[C@@H]2CC3=C(NC2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1

IUPAC InChI key

GQCXGHHHNACOGE-SKDRFNHKSA-N
4HF

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned