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Summary

Name:	(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
Formula:	C24 H29 Cl N6 O2
Formal charge:	0
Formula weight:	468.979 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
OpenEye OEToolkits	2.0.7	(6~{S})-2-azanylidene-6-[2-chloranyl-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl]-6-methyl-3-[(2~{S},4~{S})-2-methyloxan-4-yl]-1,3-diazinan-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(C)CC(=O)N(C2CC(C)OCC2)C(=N)N1
InChI	InChI	1.06	InChI=1S/C24H29ClN6O2/c1-14-10-17(8-9-33-14)31-20(32)11-24(2,30-23(31)26)18-4-3-5-19(21(18)25)29-16-12-27-22(28-13-16)15-6-7-15/h3-5,12-15,17,29H,6-11H2,1-2H3,(H2,26,30)/t14-,17-,24-/m0/s1
InChIKey	InChI	1.06	RUZADINCVKIRSK-NPALWHDTSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@H](CCO1)N2C(=N)N[C@@](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
SMILES	CACTVS	3.385	C[CH]1C[CH](CCO1)N2C(=N)N[C](C)(CC2=O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C/1\N[C@](CC(=O)N1[C@H]2CCO[C@H](C2)C)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(CCO1)N2C(=O)CC(NC2=N)(C)c3cccc(c3Cl)Nc4cnc(nc4)C5CC5

223532

건을2024-08-07부터공개중

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