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Summary Geometry Related PDB entries

VY1

Summary

Name:	(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
Formula:	C19 H27 N9 O3 S
Formal charge:	0
Formula weight:	461.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
OpenEye OEToolkits	2.0.7	(3~{S})-3-[4-(2-azanylpyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5
InChI	InChI	1.03	InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1
InChIKey	InChI	1.03	GDUURIYHJNAYDO-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
SMILES	CACTVS	3.385	CN[S](=O)(=O)N1CC[CH](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)N1CCC(C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

222415

건을2024-07-10부터공개중

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