Chemical Components in the PDB

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FQW : Summary

Code

FQW

One-letter code

X

Molecule name

2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-6-phenyl-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.9.2 2-azanyl-6-phenyl-5-(2-phenylethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Formula

C20 H18 N4 O

Formal charge

0

Molecular weight

330.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4
SMILES CACTVS 3.385 NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25)

IUPAC InChI key

YBOPRCBPMVVKCJ-UHFFFAOYSA-N
FQW

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned