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Summary Geometry Related PDB entries

ZOO

Summary

Name:	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:	C22 H19 F4 N3 O2
Formal charge:	0
Formula weight:	433.399 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.7.0	(5R)-2-azanyl-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methyl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N
SMILES	CACTVS	3.370	CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F
SMILES	OpenEye OEToolkits	1.7.0	CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F
InChI	InChI	1.03	InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
InChIKey	InChI	1.03	ZSIZOKHLIKKQIV-JOCHJYFZSA-N

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건을2024-07-24부터공개중

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