1UE

2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

Created:	2013-06-07
Last modified:	2014-08-06

Find Related PDB Entry
1 entries where 1UE is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	16

2D diagram of 1UE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one
Formula	C₁₆ H₁₂ N₄ O S
Molecular Weight	308.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
SMILES	CACTVS	3.370	NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N
Canonical SMILES	CACTVS	3.370	NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N
InChI	InChI	1.03	InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKey	InChI	1.03	RURPYDOTPJEGPP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3099580
PubChem	72725265, 135566834
ChEMBL	CHEMBL3099580

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.