H1K Ligand Summary Page - RCSB PDB

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251,217Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H1K

1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea

Created:	2012-07-02
Last modified:	2012-07-02

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1 entries where H1K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea
Systematic Name (OpenEye OEToolkits)	1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-pyrazin-2-yl-urea
Formula	C13 H13 Cl N4 O3
Molecular Weight	308.72
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nccnc1)Nc2cc(Cl)c(OC)cc2OC
SMILES	CACTVS	3.370	COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1NC(=O)Nc2cnccn2)Cl)OC
Canonical SMILES	CACTVS	3.370	COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1NC(=O)Nc2cnccn2)Cl)OC
InChI	InChI	1.03	InChI=1S/C13H13ClN4O3/c1-20-10-6-11(21-2)9(5-8(10)14)17-13(19)18-12-7-15-3-4-16-12/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKey	InChI	1.03	YHZULYLGPVGRKP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	18449135
ChEMBL	CHEMBL549867

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