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Summary Geometry Related PDB entries

5IG

Summary

Name:	6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
Formula:	C20 H27 N5 O3
Formal charge:	0
Formula weight:	385.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(c3c(OC1(C)C)ccc(c2c(nc(nc2N)N)CC)c3)CCCOC
SMILES_CANONICAL	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCCOC
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCCOC
InChI	InChI	1.03	InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
InChIKey	InChI	1.03	WPAPODFGOZXFLG-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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