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Summary Geometry Related PDB entries

4IG

Summary

Name:	(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE
Formula:	C24 H25 F2 N5 O3
Formal charge:	0
Formula weight:	469.484 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)-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.5.0	6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(cc(F)c1)C4Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC
SMILES_CANONICAL	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3O[C@H](C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3O[CH](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)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)c4cc(cc(c4)F)F)CCCOC
InChI	InChI	1.03	InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1
InChIKey	InChI	1.03	KHZQOXQOUCGGGA-NRFANRHFSA-N

246704

PDB entries from 2025-12-24

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