Chemical Components in the PDB

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7KW : Summary

Code

7KW

One-letter code

X

Molecule name

N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.9.2 N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

Formula

C19 H15 N5

Formal charge

0

Molecular weight

313.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4
SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4
Canonical SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4

IUPAC InChI

InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23)

IUPAC InChI key

GHIDSWLDHRXNQM-UHFFFAOYSA-N
7KW

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned