Chemical Components in the PDB

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H3K : Summary

Code

H3K

One-letter code

X

Molecule name

1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea
OpenEye OEToolkits 1.7.6 1-[5-bromanyl-2-[(3R)-3-oxidanylpiperidin-1-yl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

Formula

C17 H17 Br N6 O2

Formal charge

0

Molecular weight

417.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3
SMILES CACTVS 3.370 O[CH]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCCC(C3)O
Canonical SMILES CACTVS 3.370 O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[C@H](C3)O

IUPAC InChI

InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)/t13-/m1/s1

IUPAC InChI key

BBKALDDXSCLMBB-CYBMUJFWSA-N
H3K

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-03

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned