Chemical Components in the PDB

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Y49 : Summary

Code

Y49

One-letter code

X

Molecule name

4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7~{H}-purin-2-yl)benzoic acid

Formula

C19 H13 N5 O4

Formal charge

0

Molecular weight

375.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O)C(=O)N)NC2=O
Canonical SMILES CACTVS 3.385 NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O)C(=O)N)NC2=O

IUPAC InChI

InChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)

IUPAC InChI key

ZIQWXRLSVVVXBM-UHFFFAOYSA-N
Y49

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-08

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned