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Summary Geometry Related PDB entries

3SM

Summary

Name:	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
Formula:	C19 H21 N7 O2
Formal charge:	0
Formula weight:	379.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
InChI	InChI	1.03	InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)
InChIKey	InChI	1.03	ULTCRVJUAZCGPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
SMILES	CACTVS	3.385	CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C
SMILES	OpenEye OEToolkits	1.9.2	CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C

222415

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