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Summary Geometry Related PDB entries

ZWE

Summary

Name:	N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
Formula:	C16 H12 F5 N5 O2
Formal charge:	0
Formula weight:	401.291 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
OpenEye OEToolkits	2.0.7	1-(2-azanylpyrimidin-5-yl)-3-[(1~{R})-1-[5,7-bis(fluoranyl)-3-methyl-1-benzofuran-2-yl]-2,2,2-tris(fluoranyl)ethyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncc(cn1)NC(=O)NC(c1oc2c(F)cc(F)cc2c1C)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
InChIKey	InChI	1.06	LGPNQALKGDDVBD-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
SMILES	CACTVS	3.385	Cc1c(oc2c(F)cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F

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