Chemical Components in the PDB

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IF4 : Summary

Code

IF4

One-letter code

X

Molecule name

(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid

Synonyms

(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid

Formula

C15 H12 N6 O4

Formal charge

0

Molecular weight

340.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1

IUPAC InChI key

CKTFFRDVMHUKQB-VIFPVBQESA-N
IF4

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-28

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned