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Summary Geometry Related PDB entries

A1IGE

Summary

Name:	(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Formula:	C19 H19 N3 O3
Formal charge:	0
Formula weight:	337.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N3O3/c1-11-8-14-15(9-12(11)2)21-18-19(24,17(14)23)5-7-22(18)13-4-6-20-16(10-13)25-3/h4,6,8-10,24H,5,7H2,1-3H3/t19-/m1/s1
InChIKey	InChI	1.06	DUDYNUXUMAKUPK-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccn1)N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23
SMILES	CACTVS	3.385	COc1cc(ccn1)N2CC[C]3(O)C(=O)c4cc(C)c(C)cc4N=C23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1C)N=C3[C@](C2=O)(CCN3c4ccnc(c4)OC)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1C)N=C3C(C2=O)(CCN3c4ccnc(c4)OC)O

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