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Summary Geometry Related PDB entries

4JY

Summary

Name:	4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
Formula:	C28 H30 F N5 O2
Formal charge:	0
Formula weight:	487.569 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.9.2	4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
InChIKey	InChI	1.03	FEJKACPKVXNBAK-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
SMILES	CACTVS	3.385	CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N
SMILES	OpenEye OEToolkits	1.9.2	CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3)Nc4ccc(cc4)C(=N)N

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