Chemical Components in the PDB

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OF7 : Summary

Code

OF7

One-letter code

X

Molecule name

[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
OpenEye OEToolkits 2.0.7 2-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]ethanoic acid

Formula

C22 H19 N5 O4

Formal charge

0

Molecular weight

417.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4ccccc4CC(=O)O)N
SMILES CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N
Canonical SMILES CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N

IUPAC InChI

InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)

IUPAC InChI key

NCEMLZMBZDJVMM-UHFFFAOYSA-N
OF7

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-24

Last modified at

2019-09-27

Status

Released

Obsoleted

Not Assigned