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Summary Geometry Related PDB entries

569

Summary

Name:	(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C21 H15 F4 N5 O2
Formal charge:	0
Formula weight:	445.37 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(5R)-2-amino-5-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.6.1	(5R)-2-azanyl-5-(4-fluoro-3-pyrimidin-5-yl-phenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C3N(C(=NC3(c2cc(c1cncnc1)c(F)cc2)c4ccc(OC(F)(F)F)cc4)N)C
SMILES_CANONICAL	CACTVS	3.352	CN1C(=N[C@](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
SMILES	CACTVS	3.352	CN1C(=N[C](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F
SMILES	OpenEye OEToolkits	1.7.0	CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F
InChI	InChI	1.03	InChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m1/s1
InChIKey	InChI	1.03	RNJTYVPMRSKRKE-HXUWFJFHSA-N

223166

PDB entries from 2024-07-31

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