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Summary Geometry Related PDB entries

UA4

Summary

Name:	(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
Formula:	C25 H27 F2 N5 O3
Formal charge:	0
Formula weight:	483.51 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.5.0	(2S)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(cc(F)c1)C4(Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC)C
SMILES_CANONICAL	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3O[C](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)[C@](O3)(C)c4cc(cc(c4)F)F)CCCOC
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)c4cc(cc(c4)F)F)CCCOC
InChI	InChI	1.03	InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)/t25-/m0/s1
InChIKey	InChI	1.03	UAXNNGUDPWZOKX-VWLOTQADSA-N

222624

건을2024-07-17부터공개중

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