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Summary Geometry Related PDB entries

M1J

Summary

Name:	4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
Formula:	C18 H23 F2 N7 O2
Formal charge:	0
Formula weight:	407.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
OpenEye OEToolkits	2.0.7	4-[bis(fluoranyl)methyl]-5-[4-[(3~{S})-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
InChI	InChI	1.03	InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
InChIKey	InChI	1.03	SYKBZXMKAPICSO-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
SMILES	CACTVS	3.385	C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N

222415

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