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Summary Geometry Related PDB entries

O1W

Summary

Name:	6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
Formula:	C24 H33 N9 O2
Formal charge:	0
Formula weight:	479.578 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H33N9O2/c1-14(2)26-22-24-30-29-17(5)32(24)11-19(27-22)23-28-18-10-25-21(31-7-8-35-13-15(31)3)9-20(18)33(23)16(4)12-34-6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,26,27)/t15-,16-/m0/s1
InChIKey	InChI	1.03	JZCZJRBLMNHFSU-HOTGVXAUSA-N
SMILES_CANONICAL	CACTVS	3.385	COC[C@H](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[C@@H]5C
SMILES	CACTVS	3.385	COC[CH](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)COC)N5CCOC[C@@H]5C
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)COC)N5CCOCC5C

222415

건을2024-07-10부터공개중

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