Chemical Components in the PDB

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BKS : Summary

Code

BKS

One-letter code

X

Molecule name

5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 5-(4-chlorophenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

Formula

C18 H12 Cl N3 O

Formal charge

0

Molecular weight

321.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
SMILES CACTVS 3.385 Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)

IUPAC InChI key

VUHYRUNDSUZARS-UHFFFAOYSA-N
BKS

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-30

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned